3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

C17H16ClN3S — CID 5058774

IUPAC3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)
InChIKeyGJPMHQYGBHVAIX-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.04
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 5058774) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID5058774
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22)
InChIKeyGJPMHQYGBHVAIX-UHFFFAOYSA-N
XLogP4.04
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide 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

(5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497102
(5R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11660015
(5S)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11674394
5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 14956421
(5R)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497101
3-(4-Fluorophenyl)-5-P-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11602080
3,5-Dip-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11609265
5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11674395
3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbothioamide
CID 2816153
5-(4-chlorophenyl)-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2945404
5-(4-chlorophenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2951719
5-(2-chlorophenyl)-N-methyl-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953195

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 5058774) is 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is GJPMHQYGBHVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(21(20-15)17(19)22)13-6-8-14(18)9-7-13/h2-9,16H,10H2,1H3,(H2,19,22).
What are the key properties of 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 329.86 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 5058774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).