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

C23H21N3OS — CID 56659718

IUPAC3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3OS/c1-16-9-5-7-13-19(16)24-23(28)26-21(18-12-6-8-14-22(18)27)15-20(25-26)17-10-3-2-4-11-17/h2-14,21,27H,15H2,1H3,(H,24,28)
InChIKeyHBAGPQITQQIPRY-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.25
Rot. Bonds3

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

3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 56659718) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID56659718
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3OS/c1-16-9-5-7-13-19(16)24-23(28)26-21(18-12-6-8-14-22(18)27)15-20(25-26)17-10-3-2-4-11-17/h2-14,21,27H,15H2,1H3,(H,24,28)
InChIKeyHBAGPQITQQIPRY-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 135519941
5-(2,5-dimethoxyphenyl)-N,3-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3737466
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-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56663182
3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56670040
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-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56673555
3-(2-hydroxyphenyl)-N-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56676876

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 56659718) is 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccccc1NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HBAGPQITQQIPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-9-5-7-13-19(16)24-23(28)26-21(18-12-6-8-14-22(18)27)15-20(25-26)17-10-3-2-4-11-17/h2-14,21,27H,15H2,1H3,(H,24,28).
What are the key properties of 3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2-hydroxyphenyl)-N-(2-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-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 56659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).