1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C14H10ClF3N2OS — CID 53365208

IUPAC1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClF3N2OS/c15-9-4-6-10(7-5-9)19-13(22)20-11-2-1-3-12(8-11)21-14(16,17)18/h1-8H,(H2,19,20,22)
InChIKeyZBNQVNDGZHDTRK-UHFFFAOYSA-N
MW346.76 g/mol
LogP5.05
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53365208) has the molecular formula C14H10ClF3N2OS and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53365208
Molecular FormulaC14H10ClF3N2OS
Molecular Weight346.76 g/mol
Exact Mass346.02
IUPAC Name1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClF3N2OS/c15-9-4-6-10(7-5-9)19-13(22)20-11-2-1-3-12(8-11)21-14(16,17)18/h1-8H,(H2,19,20,22)
InChIKeyZBNQVNDGZHDTRK-UHFFFAOYSA-N
XLogP5.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)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-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53365208) is 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is ZBNQVNDGZHDTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2OS/c15-9-4-6-10(7-5-9)19-13(22)20-11-2-1-3-12(8-11)21-14(16,17)18/h1-8H,(H2,19,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 346.76 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53365208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).