5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3O2S — CID 137175237

IUPAC5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C17H17N3O2S/c1-22-16-9-12(7-8-15(16)21)13-10-14(20(19-13)17(18)23)11-5-3-2-4-6-11/h2-9,14,21H,10H2,1H3,(H2,18,23)
InChIKeyVPKNINFLENOGKP-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.80
Rot. Bonds3

About 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 137175237) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID137175237
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C17H17N3O2S/c1-22-16-9-12(7-8-15(16)21)13-10-14(20(19-13)17(18)23)11-5-3-2-4-6-11/h2-9,14,21H,10H2,1H3,(H2,18,23)
InChIKeyVPKNINFLENOGKP-UHFFFAOYSA-N
XLogP2.80
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3-methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149917
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
2-methoxy-4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 137174990
2-methoxy-4-{(1Z)-N-[4-(4-methylbenzyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426045
3-phenyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 56944939
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-4-phenyl-4-imidazoline-2-thione
CID 16242140
1-Benzhydryl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CID 44316845
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2,6-dimethoxy-phenol
CID 135470805
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041
2,6-dimethoxy-4-[[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135659329
(3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036617
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136502286

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 137175237) is 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VPKNINFLENOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-22-16-9-12(7-8-15(16)21)13-10-14(20(19-13)17(18)23)11-5-3-2-4-6-11/h2-9,14,21H,10H2,1H3,(H2,18,23).
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 327.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 137175237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).