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

C19H17BrN4O2S — CID 989981

IUPAC3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17BrN4O2S/c1-12-16(18(26)24(23(12)2)15-9-4-3-5-10-15)21-19(27)22-17(25)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H2,21,22,25,27)
InChIKeyYYYQCDATCIICKT-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.37
Rot. Bonds3

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

3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (PubChem CID 989981) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
PubChem CID989981
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17BrN4O2S/c1-12-16(18(26)24(23(12)2)15-9-4-3-5-10-15)21-19(27)22-17(25)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H2,21,22,25,27)
InChIKeyYYYQCDATCIICKT-UHFFFAOYSA-N
XLogP3.37
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.37
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 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide (CID 989981) is 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
The InChIKey is YYYQCDATCIICKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-12-16(18(26)24(23(12)2)15-9-4-3-5-10-15)21-19(27)22-17(25)13-7-6-8-14(20)11-13/h3-11H,1-2H3,(H2,21,22,25,27).
What are the key properties of 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide?
3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide has a molecular weight of 445.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 989981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).