5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide

C12H12BrN3S — CID 114892139

IUPAC5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C)n(-c2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C12H12BrN3S/c1-7-5-8(2)16(15-7)11-4-3-9(13)6-10(11)12(14)17/h3-6H,1-2H3,(H2,14,17)
InChIKeyKQMPCOOEVGDROL-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.89
Rot. Bonds2

About 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide

5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 114892139) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
PubChem CID114892139
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C)n(-c2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C12H12BrN3S/c1-7-5-8(2)16(15-7)11-4-3-9(13)6-10(11)12(14)17/h3-6H,1-2H3,(H2,14,17)
InChIKeyKQMPCOOEVGDROL-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 28602187
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzamide
CID 114907640
1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 82970956
4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
CID 12746688
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarboximidamide
CID 114904706
1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
5-bromo-2-imidazol-1-ylbenzenecarbothioamide
CID 114892137
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143
2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876845
N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 43282149
5-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 114895144
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide (CID 114892139) is 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide is Cc1cc(C)n(-c2ccc(Br)cc2C(N)=S)n1.
What is the InChIKey of 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is KQMPCOOEVGDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-7-5-8(2)16(15-7)11-4-3-9(13)6-10(11)12(14)17/h3-6H,1-2H3,(H2,14,17).
What are the key properties of 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide?
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 310.22 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114892139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).