1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea

C17H14F6N2OS — CID 87507304

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
SMILESCc1ccc(CNC(=O)N(S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F6N2OS/c1-10-2-4-11(5-3-10)9-24-15(26)25(27)14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h2-8,27H,9H2,1H3,(H,24,26)
InChIKeyPZUIZEZEVFKWEZ-UHFFFAOYSA-N
MW408.37 g/mol
LogP5.59
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea (PubChem CID 87507304) has the molecular formula C17H14F6N2OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
PubChem CID87507304
Molecular FormulaC17H14F6N2OS
Molecular Weight408.37 g/mol
Exact Mass408.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
SMILESCc1ccc(CNC(=O)N(S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F6N2OS/c1-10-2-4-11(5-3-10)9-24-15(26)25(27)14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h2-8,27H,9H2,1H3,(H,24,26)
InChIKeyPZUIZEZEVFKWEZ-UHFFFAOYSA-N
XLogP5.59
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]-1-sulfanylurea
CID 87616234
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 87656454
1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 87655866
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
CID 122496223
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea (CID 87507304) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea is Cc1ccc(CNC(=O)N(S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea?
The InChIKey is PZUIZEZEVFKWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2OS/c1-10-2-4-11(5-3-10)9-24-15(26)25(27)14-7-12(16(18,19)20)6-13(8-14)17(21,22)23/h2-8,27H,9H2,1H3,(H,24,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea has a molecular weight of 408.37 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea is sourced from PubChem (CID 87507304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).