| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 28th, 2005 | 5 | No |
Popular Name: 2-Methyl-2-thiopseudourea hemisulfate 2-Methyl-2-thiopseudourea hemisu…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 14527-26-5 , 2260-00-6 , 2986-19-8 , 4338-95-8 , 598-52-7 , 867-44-7 , [4338-95-8] , [53114-57-1] , [867-44-7]
"S-Methylisothiourea hemisulfate salt, 99%"
2-Methyl-2-thiopseudourea hemisulfate, 98%
2-Methyl-2-thiopseudourea sulfate
2-METHYL-2-THIOPSEUDOUREA,SULFATE
2-METHYL-2-THIOPSEUDOUREASULFATE
2-Methyl-isothiourea; hydriodide
bis((methylsulfanyl)methanimidamide); sulfuric acid
bis(S-methylthiouronium) sulphate
carbamimidothioic acid, methyl ester, sulfate (1:1)
Carbamimidothioic acid,methyl ester (9CI)
methyl aminomethanimidothioate hydroiodide
Methyl carbamimidothioate sulfate
Methyl imidothiocarbamate sulfate
METHYLIMIDOTHIOCARBAMATESULFATE
S-methyl Isothiourea (hemisulfate)
S-Methylisothiourea hemisulfate
S-Methylisothiourea Hemisulfate Salt
S-Methylisothiourea hydrochloride
S-Methylisothiourea hydroiodide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.09 | -0.39 | -28.46 | 4 | 2 | 1 | 52 | 91.159 | 1 | ↓ |
| Hi High (pH 8-9.5) | -0.09 | -0.26 | -3.76 | 3 | 2 | 0 | 50 | 90.151 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 240 - 241 | Acros Organics |
| MP | 240-241° (dec.) | Oakwood Chemical |
| MP | 242 - 244 | Enamine Building Blocks |
| MP | 242...244 | Enamine Building Blocks |
| Mp [°C] | 82 - 85 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | APIChem |
| Melting_Point | ca 235? dec. | Alfa-Aesar |
| Melting_Point | ca 235° dec. | Alfa-Aesar |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-3-E | Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic | Eukaryotes | 160 | 1.90 | Binding ≤ 10μM |
| NOS2-6-E | Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic | Eukaryotes | 3000 | 1.55 | Binding ≤ 10μM |
| NOS3-5-E | Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic | Eukaryotes | 7000 | 1.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 160 | 1.90 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 3000 | 1.55 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 160 | 1.90 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 7000 | 1.44 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
No pre-computed analogs available. Try a structural similarity search.