3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

C25H22ClN5O2S — CID 4858127

IUPAC3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=S)Nc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22ClN5O2S/c1-16-22(24(33)31(30(16)2)19-11-4-3-5-12-19)29-23(32)17-9-8-10-18(15-17)27-25(34)28-21-14-7-6-13-20(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,34)
InChIKeyFEMAPNBAUHOZLE-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.20
Rot. Bonds5

About 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (PubChem CID 4858127) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
PubChem CID4858127
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=S)Nc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22ClN5O2S/c1-16-22(24(33)31(30(16)2)19-11-4-3-5-12-19)29-23(32)17-9-8-10-18(15-17)27-25(34)28-21-14-7-6-13-20(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,34)
InChIKeyFEMAPNBAUHOZLE-UHFFFAOYSA-N
XLogP5.20
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
CID 46615911
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55974289
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55974288

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (CID 4858127) is 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is Cc1c(NC(=O)c2cccc(NC(=S)Nc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The InChIKey is FEMAPNBAUHOZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-22(24(33)31(30(16)2)19-11-4-3-5-12-19)29-23(32)17-9-8-10-18(15-17)27-25(34)28-21-14-7-6-13-20(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,34).
What are the key properties of 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide has a molecular weight of 492.00 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is sourced from PubChem (CID 4858127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).