UCSF

ZINC05781285

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 11 No

Popular Name: 1-(4-Methylphenyl)-2-thiourea 1-(4-Methylphenyl)-2-thiourea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 622-52-6 , [622-52-6]

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) 2.23 3.92 -10.68 3 2 0 38 166.249 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 180 TCI
Melting_Point 182-186? Alfa-Aesar
Melting_Point 182-186° Alfa-Aesar
MP 186-189° Oakwood Chemical
MP 188 - 190 Enamine Building Blocks
MP 188...190 Enamine Building Blocks
melting_point 190 - 192 KeyOrganics
MP 191-192° (dec) Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 5500 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 5500 0.67 Functional ≤ 10μM

Rings

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