4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide

C13H13BrN4OS — CID 79500058

IUPAC4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C13H13BrN4OS/c1-7-5-8(14)3-4-9(7)13(19)17-12-10(11(15)20)6-16-18(12)2/h3-6H,1-2H3,(H2,15,20)(H,17,19)
InChIKeyOKWCRJVEVZVVMR-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.38
Rot. Bonds3

About 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide

4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide (PubChem CID 79500058) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
PubChem CID79500058
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C13H13BrN4OS/c1-7-5-8(14)3-4-9(7)13(19)17-12-10(11(15)20)6-16-18(12)2/h3-6H,1-2H3,(H2,15,20)(H,17,19)
InChIKeyOKWCRJVEVZVVMR-UHFFFAOYSA-N
XLogP2.38
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4-difluorobenzamide
CID 79499966
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
CID 107999079
2,4-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide
CID 136716243
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
CID 79499109
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-methylfuran-2-carboxamide
CID 79499856
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
CID 79499352
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyridine-4-carboxamide
CID 79499854
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-fluoropyridine-4-carboxamide
CID 79500482
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103118045
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(4-carbamothioyl-1-methylpyrazol-5-yl)thiophene-3-carboxamide
CID 79499113

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide (CID 79500058) is 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)Nc1c(C(N)=S)cnn1C.
What is the InChIKey of 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide?
The InChIKey is OKWCRJVEVZVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-7-5-8(14)3-4-9(7)13(19)17-12-10(11(15)20)6-16-18(12)2/h3-6H,1-2H3,(H2,15,20)(H,17,19).
What are the key properties of 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide?
4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide has a molecular weight of 353.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 79500058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).