UCSF

ZINC04716359

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 31st, 2005 5 No

Popular Name: N-Methylthiourea N-Methylthiourea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 598-52-7 , [598-52-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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 -0.05 -12.67 3 2 0 38 90.151 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.016 Bitter DB
Mp [°C] 118 - 123 Acros Organics
MP 119 - 121 Enamine Building Blocks
MP 119-121° Matrix Scientific
Melting_Point 119-124? Alfa-Aesar
Melting_Point 119-124° Alfa-Aesar
MP 119...121 Enamine Building Blocks
MP 120 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H361d: Suspected of damaging the unborn child Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
R phrase R25: Toxic if swallowed.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.