N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C23H21N3S — CID 10915666

IUPACN-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C23H21N3S/c1-17-12-14-20(15-13-17)24-23(27)26-22(19-10-6-3-7-11-19)16-21(25-26)18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,24,27)
InChIKeyKWBFOLSMOMTIKO-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.54
Rot. Bonds3

About N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 10915666) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID10915666
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC NameN-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C23H21N3S/c1-17-12-14-20(15-13-17)24-23(27)26-22(19-10-6-3-7-11-19)16-21(25-26)18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,24,27)
InChIKeyKWBFOLSMOMTIKO-UHFFFAOYSA-N
XLogP5.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.54
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-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 10915666) is N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is KWBFOLSMOMTIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c1-17-12-14-20(15-13-17)24-23(27)26-22(19-10-6-3-7-11-19)16-21(25-26)18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,24,27).
What are the key properties of N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 371.51 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 10915666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).