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

C19H24N4O2S — CID 1327665

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide
SMILESCc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24N4O2S/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/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,20,21,24,26)
InChIKeyQJMHREDPJVDLKA-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.88
Rot. Bonds3

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

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 1327665) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide
PubChem CID1327665
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide
SMILESCc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24N4O2S/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/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,20,21,24,26)
InChIKeyQJMHREDPJVDLKA-UHFFFAOYSA-N
XLogP2.88
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.88
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]cyclohexanecarboxamide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide (CID 1327665) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
The InChIKey is QJMHREDPJVDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/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/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,20,21,24,26).
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.88, 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]cyclohexanecarboxamide is sourced from PubChem (CID 1327665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).