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

C17H16ClN3OS — CID 14956430

IUPAC3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-22-14-8-4-11(5-9-14)15-10-16(21(20-15)17(19)23)12-2-6-13(18)7-3-12/h2-9,16H,10H2,1H3,(H2,19,23)
InChIKeyKVIFMTVEFGKJQI-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.74
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 14956430) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID14956430
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-22-14-8-4-11(5-9-14)15-10-16(21(20-15)17(19)23)12-2-6-13(18)7-3-12/h2-9,16H,10H2,1H3,(H2,19,23)
InChIKeyKVIFMTVEFGKJQI-UHFFFAOYSA-N
XLogP3.74
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 14956430) is 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KVIFMTVEFGKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-22-14-8-4-11(5-9-14)15-10-16(21(20-15)17(19)23)12-2-6-13(18)7-3-12/h2-9,16H,10H2,1H3,(H2,19,23).
What are the key properties of 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 345.86 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 14956430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).