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

C27H27N5O2S — CID 23737667

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
SMILESCCc1ccc(NC(=S)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C27H27N5O2S/c1-4-19-13-15-21(16-14-19)28-27(35)29-22-10-8-9-20(17-22)25(33)30-24-18(2)31(3)32(26(24)34)23-11-6-5-7-12-23/h5-17H,4H2,1-3H3,(H,30,33)(H2,28,29,35)
InChIKeyHDZIOGIDQMPXCR-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.11
Rot. Bonds6

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide (PubChem CID 23737667) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
PubChem CID23737667
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
SMILESCCc1ccc(NC(=S)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C27H27N5O2S/c1-4-19-13-15-21(16-14-19)28-27(35)29-22-10-8-9-20(17-22)25(33)30-24-18(2)31(3)32(26(24)34)23-11-6-5-7-12-23/h5-17H,4H2,1-3H3,(H,30,33)(H2,28,29,35)
InChIKeyHDZIOGIDQMPXCR-UHFFFAOYSA-N
XLogP5.11
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.11
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

3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 4858127
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
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
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-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 55374177
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
CID 55883256
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
CID 46615911
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-1-propanoylpiperidine-3-carboxamide
CID 55882997

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide (CID 23737667) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide is CCc1ccc(NC(=S)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide?
The InChIKey is HDZIOGIDQMPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-4-19-13-15-21(16-14-19)28-27(35)29-22-10-8-9-20(17-22)25(33)30-24-18(2)31(3)32(26(24)34)23-11-6-5-7-12-23/h5-17H,4H2,1-3H3,(H,30,33)(H2,28,29,35).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide has a molecular weight of 485.61 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 23737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).