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

C17H17N3OS — CID 2951269

IUPACN-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-21-15-9-7-14(8-10-15)19-17(22)20-16(11-12-18-20)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,19,22)
InChIKeyXFMOPCPDSAHVTD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.82
Rot. Bonds3

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

N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2951269) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2951269
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-21-15-9-7-14(8-10-15)19-17(22)20-16(11-12-18-20)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,19,22)
InChIKeyXFMOPCPDSAHVTD-UHFFFAOYSA-N
XLogP3.82
TPSA36.86 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 ≤ 53.82
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

(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2924934
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
CID 131869061
CID 131869061
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2951269) is N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XFMOPCPDSAHVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-15-9-7-14(8-10-15)19-17(22)20-16(11-12-18-20)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,19,22).
What are the key properties of N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 311.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).