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

C21H17F3N2S — CID 2101118

IUPAC1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)17-12-7-13-18(14-17)25-20(27)26-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,25,26,27)
InChIKeyYWOOXOMNPREAPY-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.78
Rot. Bonds4

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

1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2101118) has the molecular formula C21H17F3N2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2101118
Molecular FormulaC21H17F3N2S
Molecular Weight386.44 g/mol
Exact Mass386.11
IUPAC Name1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)17-12-7-13-18(14-17)25-20(27)26-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,25,26,27)
InChIKeyYWOOXOMNPREAPY-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'}

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-Benzyl-3-phenyl-2-thiourea
CID 668300
Ticarbodine
CID 3034015
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
1-(3,3-Dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4159827
N-(4-{[3-(trifluoromethyl)anilino]methyl}benzyl)-N-[3-(trifluoromethyl)phenyl]amine
CID 4225968
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731112
N,N-Dibenzyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 310453
N,N'-Bis(3,5-bis(trifluoromethyl)phenyl)thiourea
CID 2803772
1-(3,3-Diphenyl-allyl)-3-m-tolyl-urea
CID 44265928

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2101118) is 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YWOOXOMNPREAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S/c22-21(23,24)17-12-7-13-18(14-17)25-20(27)26-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-benzhydryl-3-[3-(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-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).