(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3OS — CID 7357012

IUPAC(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-7-13(8-10-14)16-11-15(19-20(16)17(18)22)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,18,22)/t16-/m0/s1
InChIKeyKDDOGHMAISXZPS-INIZCTEOSA-N
MW311.41 g/mol
LogP3.09
Rot. Bonds3

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

(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 7357012) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID7357012
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-7-13(8-10-14)16-11-15(19-20(16)17(18)22)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,18,22)/t16-/m0/s1
InChIKeyKDDOGHMAISXZPS-INIZCTEOSA-N
XLogP3.09
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952885
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 7357012) is (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=S)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KDDOGHMAISXZPS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-14-9-7-13(8-10-14)16-11-15(19-20(16)17(18)22)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,18,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 311.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 7357012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).