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

C19H17ClN4O2S — CID 5013108

IUPAC4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN4O2S/c1-12-16(18(26)24(23(12)2)15-6-4-3-5-7-15)21-19(27)22-17(25)13-8-10-14(20)11-9-13/h3-11H,1-2H3,(H2,21,22,25,27)
InChIKeyCTXIVQGCXFTTEO-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.26
Rot. Bonds3

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

4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (PubChem CID 5013108) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
PubChem CID5013108
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN4O2S/c1-12-16(18(26)24(23(12)2)15-6-4-3-5-7-15)21-19(27)22-17(25)13-8-10-14(20)11-9-13/h3-11H,1-2H3,(H2,21,22,25,27)
InChIKeyCTXIVQGCXFTTEO-UHFFFAOYSA-N
XLogP3.26
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.26
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 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (CID 5013108) is 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The InChIKey is CTXIVQGCXFTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-16(18(26)24(23(12)2)15-6-4-3-5-7-15)21-19(27)22-17(25)13-8-10-14(20)11-9-13/h3-11H,1-2H3,(H2,21,22,25,27).
What are the key properties of 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide has a molecular weight of 400.89 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 5013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).