5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3S — CID 2924934

IUPAC5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C17H17N3S/c1-13-12-16(14-8-4-2-5-9-14)20(19-13)17(21)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,21)
InChIKeyJTLAUVJRBJMZMW-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.21
Rot. Bonds2

About 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2924934) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2924934
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C17H17N3S/c1-13-12-16(14-8-4-2-5-9-14)20(19-13)17(21)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,21)
InChIKeyJTLAUVJRBJMZMW-UHFFFAOYSA-N
XLogP4.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 135957044
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236
(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136829380
3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 86820169

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2924934) is 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is CC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is JTLAUVJRBJMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-12-16(14-8-4-2-5-9-14)20(19-13)17(21)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,21).
What are the key properties of 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 295.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2924934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).