N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide

C13H11BrN2S — CID 802864

IUPACN-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
SMILESCc1ccc(NC(=S)c2ccccn2)c(Br)c1
InChIInChI=1S/C13H11BrN2S/c1-9-5-6-11(10(14)8-9)16-13(17)12-4-2-3-7-15-12/h2-8H,1H3,(H,16,17)
InChIKeyGWCZFLPQABUHIK-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.94
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide

N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide (PubChem CID 802864) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
PubChem CID802864
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC NameN-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
SMILESCc1ccc(NC(=S)c2ccccn2)c(Br)c1
InChIInChI=1S/C13H11BrN2S/c1-9-5-6-11(10(14)8-9)16-13(17)12-4-2-3-7-15-12/h2-8H,1H3,(H,16,17)
InChIKeyGWCZFLPQABUHIK-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
N-[4-methyl-2-(pyridine-2-carbonylamino)phenyl]pyridine-2-carboxamide
CID 4867706
N-(2-chlorophenyl)-4-methylpyridine-2-carbothioamide
CID 134122710
N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
N-(2-amino-4-methylphenyl)pyridine-2-carboxamide
CID 43259115
N-(2-bromo-4-methylphenyl)-N'-(3-methyl-2-pyridinyl)oxamide
CID 108532491
4-amino-N-(2-bromo-4-methylphenyl)pyridine-2-carboxamide
CID 62153202
N-(2-bromo-5-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 113445582
N-(2-bromo-4-methylphenyl)-6-(pyridin-2-ylmethylamino)pyridazine-3-carboxamide
CID 109120767
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide (CID 802864) is N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide is Cc1ccc(NC(=S)c2ccccn2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide?
The InChIKey is GWCZFLPQABUHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c1-9-5-6-11(10(14)8-9)16-13(17)12-4-2-3-7-15-12/h2-8H,1H3,(H,16,17).
What are the key properties of N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide?
N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide has a molecular weight of 307.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 802864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).