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

C19H18N4O2S — CID 981738

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O2S/c1-13-16(18(25)23(22(13)2)15-11-7-4-8-12-15)20-19(26)21-17(24)14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,20,21,24,26)
InChIKeyGHBDXIAKKZUHJS-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.61
Rot. Bonds3

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

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (PubChem CID 981738) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
PubChem CID981738
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O2S/c1-13-16(18(25)23(22(13)2)15-11-7-4-8-12-15)20-19(26)21-17(24)14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,20,21,24,26)
InChIKeyGHBDXIAKKZUHJS-UHFFFAOYSA-N
XLogP2.61
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.61
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]benzamide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (CID 981738) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The InChIKey is GHBDXIAKKZUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-16(18(25)23(22(13)2)15-11-7-4-8-12-15)20-19(26)21-17(24)14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,20,21,24,26).
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide has a molecular weight of 366.45 g/mol, XLogP of 2.61, 3 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]benzamide is sourced from PubChem (CID 981738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).