3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C14H12ClN3S2 — CID 11652699

IUPAC3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3S2/c15-10-5-3-9(4-6-10)12-8-11(13-2-1-7-20-13)17-18(12)14(16)19/h1-7,12H,8H2,(H2,16,19)
InChIKeyJVXISXSBTWERJA-UHFFFAOYSA-N
MW321.86 g/mol
LogP3.80
Rot. Bonds2

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

3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11652699) has the molecular formula C14H12ClN3S2 and a molecular weight of 321.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11652699
Molecular FormulaC14H12ClN3S2
Molecular Weight321.86 g/mol
Exact Mass321.02
IUPAC Name3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3S2/c15-10-5-3-9(4-6-10)12-8-11(13-2-1-7-20-13)17-18(12)14(16)19/h1-7,12H,8H2,(H2,16,19)
InChIKeyJVXISXSBTWERJA-UHFFFAOYSA-N
XLogP3.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-5-thiophen-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 11652699) is 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is JVXISXSBTWERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S2/c15-10-5-3-9(4-6-10)12-8-11(13-2-1-7-20-13)17-18(12)14(16)19/h1-7,12H,8H2,(H2,16,19).
What are the key properties of 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 321.86 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11652699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).