1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

C19H12F6N2S2 — CID 2740275

IUPAC1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2csc(C(F)(F)F)c2-c2ccccc2)c1
InChIInChI=1S/C19H12F6N2S2/c20-18(21,22)12-7-4-8-13(9-12)26-17(28)27-14-10-29-16(19(23,24)25)15(14)11-5-2-1-3-6-11/h1-10H,(H2,26,27,28)
InChIKeyHCIAGYHZEHFIFS-UHFFFAOYSA-N
MW446.44 g/mol
LogP7.26
Rot. Bonds3

About 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2740275) has the molecular formula C19H12F6N2S2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2740275
Molecular FormulaC19H12F6N2S2
Molecular Weight446.44 g/mol
Exact Mass446.03
IUPAC Name1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2csc(C(F)(F)F)c2-c2ccccc2)c1
InChIInChI=1S/C19H12F6N2S2/c20-18(21,22)12-7-4-8-13(9-12)26-17(28)27-14-10-29-16(19(23,24)25)15(14)11-5-2-1-3-6-11/h1-10H,(H2,26,27,28)
InChIKeyHCIAGYHZEHFIFS-UHFFFAOYSA-N
XLogP7.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(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

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2740275) is 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)Nc2csc(C(F)(F)F)c2-c2ccccc2)c1.
What is the InChIKey of 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HCIAGYHZEHFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2S2/c20-18(21,22)12-7-4-8-13(9-12)26-17(28)27-14-10-29-16(19(23,24)25)15(14)11-5-2-1-3-6-11/h1-10H,(H2,26,27,28).
What are the key properties of 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 446.44 g/mol, XLogP of 7.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2740275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).