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

C23H21N3OS — CID 56670040

IUPAC3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1
InChIInChI=1S/C23H21N3OS/c1-16-7-11-19(12-8-16)24-23(28)26-22(18-9-13-20(27)14-10-18)15-21(25-26)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3,(H,24,28)
InChIKeyVUFNGWHOQUAHRK-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.25
Rot. Bonds3

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

3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 56670040) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID56670040
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1
InChIInChI=1S/C23H21N3OS/c1-16-7-11-19(12-8-16)24-23(28)26-22(18-9-13-20(27)14-10-18)15-21(25-26)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3,(H,24,28)
InChIKeyVUFNGWHOQUAHRK-UHFFFAOYSA-N
XLogP5.25
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 135519941
5-(4-methoxyphenyl)-N,3-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4099635
3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10883954
3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10981956
3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56659718
3-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56663182
3-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56673343
3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56673554
3-(2-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56676876
3-(4-hydroxyphenyl)-N-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56676877
3-(4-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56683530
5-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 135860777

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 56670040) is 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(NC(=S)N2N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VUFNGWHOQUAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-7-11-19(12-8-16)24-23(28)26-22(18-9-13-20(27)14-10-18)15-21(25-26)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3,(H,24,28).
What are the key properties of 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 56670040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).