3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide

C12H11BrN4OS — CID 104851593

IUPAC3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2[nH]ncc2C(N)=S)c1
InChIInChI=1S/C12H11BrN4OS/c1-6-2-7(4-8(13)3-6)12(18)16-11-9(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyHEPUXLVXCGMWIK-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.37
Rot. Bonds3

About 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide

3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide (PubChem CID 104851593) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
PubChem CID104851593
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2[nH]ncc2C(N)=S)c1
InChIInChI=1S/C12H11BrN4OS/c1-6-2-7(4-8(13)3-6)12(18)16-11-9(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyHEPUXLVXCGMWIK-UHFFFAOYSA-N
XLogP2.37
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851534
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
CID 106861315
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-hydroxybenzamide
CID 79503125
3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 104851591
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 79504447
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 79503790
N-(4-carbamothioyl-1H-pyrazol-5-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114040825
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide
CID 81477714
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,3-diethylpyrazole-5-carboxamide
CID 79503795
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
CID 79504345
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-propylurea
CID 79500493
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloropyridine-2-carboxamide
CID 79503975

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide (CID 104851593) is 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2[nH]ncc2C(N)=S)c1.
What is the InChIKey of 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide?
The InChIKey is HEPUXLVXCGMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-6-2-7(4-8(13)3-6)12(18)16-11-9(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18).
What are the key properties of 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide?
3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide has a molecular weight of 339.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide is sourced from PubChem (CID 104851593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).