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

C16H14ClN3S — CID 14956421

IUPAC3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
InChIKeyHTPUPBFMBAESEN-UHFFFAOYSA-N
MW315.83 g/mol
LogP3.73
Rot. Bonds2

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

3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 14956421) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID14956421
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21)
InChIKeyHTPUPBFMBAESEN-UHFFFAOYSA-N
XLogP3.73
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 14956421) is 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HTPUPBFMBAESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-13-8-6-12(7-9-13)15-10-14(19-20(15)16(18)21)11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,18,21).
What are the key properties of 3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 315.83 g/mol, XLogP of 3.73, 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-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 14956421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).