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

C16H14ClN3S — CID 2949669

IUPACN-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIInChI=1S/C16H14ClN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21)
InChIKeyIPUWCNZNSVCKTI-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.47
Rot. Bonds2

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

N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2949669) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2949669
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC NameN-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIInChI=1S/C16H14ClN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21)
InChIKeyIPUWCNZNSVCKTI-UHFFFAOYSA-N
XLogP4.47
TPSA27.63 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 ≤ 54.47
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 N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2949669) is N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1.
What is the InChIKey of N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IPUWCNZNSVCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-13-6-8-14(9-7-13)19-16(21)20-15(10-11-18-20)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,21).
What are the key properties of N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 315.83 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2949669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).