2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide

C11H10BrN3S — CID 107929433

IUPAC2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide
SMILESCc1ccc(-n2cc(Br)cn2)c(C(N)=S)c1
InChIInChI=1S/C11H10BrN3S/c1-7-2-3-10(9(4-7)11(13)16)15-6-8(12)5-14-15/h2-6H,1H3,(H2,13,16)
InChIKeyKYXSVYJLYHRSME-UHFFFAOYSA-N
MW296.19 g/mol
LogP2.58
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide

2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide (PubChem CID 107929433) has the molecular formula C11H10BrN3S and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide
PubChem CID107929433
Molecular FormulaC11H10BrN3S
Molecular Weight296.19 g/mol
Exact Mass294.98
IUPAC Name2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide
SMILESCc1ccc(-n2cc(Br)cn2)c(C(N)=S)c1
InChIInChI=1S/C11H10BrN3S/c1-7-2-3-10(9(4-7)11(13)16)15-6-8(12)5-14-15/h2-6H,1H3,(H2,13,16)
InChIKeyKYXSVYJLYHRSME-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 107929444
1-[2-(4-bromopyrazol-1-yl)phenyl]ethanone
CID 61035945
4-(4-bromopyrazol-1-yl)benzenecarbothioamide
CID 61034766
2-(4-bromopyrazol-1-yl)-6-methylpyridine-4-carbothioamide
CID 114768034
N'-hydroxy-5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 107930080
5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
[4-(4-bromopyrazol-1-yl)-3-methylphenyl]methanol
CID 62122562
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
3-bromo-4-(4-bromopyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799717
1-[3-bromo-4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 62910663
5-(4-bromopyrazol-1-yl)pyridine-2-carbothioamide
CID 115488780
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
CID 62873582

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide (CID 107929433) is 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide is Cc1ccc(-n2cc(Br)cn2)c(C(N)=S)c1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide?
The InChIKey is KYXSVYJLYHRSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S/c1-7-2-3-10(9(4-7)11(13)16)15-6-8(12)5-14-15/h2-6H,1H3,(H2,13,16).
What are the key properties of 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide?
2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide has a molecular weight of 296.19 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).