N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide

C21H22N4O2S — CID 1302102

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide
SMILESCc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O2S/c1-15-19(20(27)25(24(15)2)17-11-7-4-8-12-17)23-21(28)22-18(26)14-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H2,22,23,26,28)
InChIKeySMKWLDBDXYWCPR-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.93
Rot. Bonds5

About N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide (PubChem CID 1302102) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide
PubChem CID1302102
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide
SMILESCc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O2S/c1-15-19(20(27)25(24(15)2)17-11-7-4-8-12-17)23-21(28)22-18(26)14-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H2,22,23,26,28)
InChIKeySMKWLDBDXYWCPR-UHFFFAOYSA-N
XLogP2.93
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide (CID 1302102) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide is Cc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is SMKWLDBDXYWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-19(20(27)25(24(15)2)17-11-7-4-8-12-17)23-21(28)22-18(26)14-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H2,22,23,26,28).
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 394.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 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)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 1302102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).