1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea

C21H17F3N2S — CID 19651956

IUPAC1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)17-13-7-8-14-18(17)25-20(27)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,25,26,27)
InChIKeyJVRZWILMSPWRLP-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.78
Rot. Bonds4

About 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea

1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19651956) has the molecular formula C21H17F3N2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19651956
Molecular FormulaC21H17F3N2S
Molecular Weight386.44 g/mol
Exact Mass386.11
IUPAC Name1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)17-13-7-8-14-18(17)25-20(27)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,25,26,27)
InChIKeyJVRZWILMSPWRLP-UHFFFAOYSA-N
XLogP5.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea 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-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19651956) is 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JVRZWILMSPWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S/c22-21(23,24)17-13-7-8-14-18(17)25-20(27)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea?
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 386.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19651956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).