1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea

C17H10Cl3F3N4S — CID 21104967

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea
SMILESFC(F)(F)c1c(NC(=S)Nc2ccc(Cl)cc2Cl)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3F3N4S/c18-9-1-4-11(5-2-9)27-15(17(21,22)23)14(8-24-27)26-16(28)25-13-6-3-10(19)7-12(13)20/h1-8H,(H2,25,26,28)
InChIKeyJAFFBEXGIQYPTJ-UHFFFAOYSA-N
MW465.72 g/mol
LogP6.66
Rot. Bonds3

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 21104967) has the molecular formula C17H10Cl3F3N4S and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea
PubChem CID21104967
Molecular FormulaC17H10Cl3F3N4S
Molecular Weight465.72 g/mol
Exact Mass463.96
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea
SMILESFC(F)(F)c1c(NC(=S)Nc2ccc(Cl)cc2Cl)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3F3N4S/c18-9-1-4-11(5-2-9)27-15(17(21,22)23)14(8-24-27)26-16(28)25-13-6-3-10(19)7-12(13)20/h1-8H,(H2,25,26,28)
InChIKeyJAFFBEXGIQYPTJ-UHFFFAOYSA-N
XLogP6.66
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea (CID 21104967) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea is FC(F)(F)c1c(NC(=S)Nc2ccc(Cl)cc2Cl)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is JAFFBEXGIQYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F3N4S/c18-9-1-4-11(5-2-9)27-15(17(21,22)23)14(8-24-27)26-16(28)25-13-6-3-10(19)7-12(13)20/h1-8H,(H2,25,26,28).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 465.72 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 21104967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).