2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide

C14H14BrN3S — CID 107635463

IUPAC2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C14H14BrN3S/c1-8-6-7-10(13(16)19)14(17-8)18-12-5-3-4-11(15)9(12)2/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyAFRITXWAPHDMQL-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.84
Rot. Bonds3

About 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide

2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide (PubChem CID 107635463) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide
PubChem CID107635463
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C14H14BrN3S/c1-8-6-7-10(13(16)19)14(17-8)18-12-5-3-4-11(15)9(12)2/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyAFRITXWAPHDMQL-UHFFFAOYSA-N
XLogP3.84
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylanilino)-6-methylpyridine-3-carbothioamide
CID 63519396
2-(2,3-dichloroanilino)-6-methylpyridine-3-carbothioamide
CID 55224619
2-(4-bromo-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 55225372
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-3-carbothioamide
CID 107612281
2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide
CID 107606748
2-(2-ethyl-6-methylanilino)-6-methylpyridine-3-carbothioamide
CID 63513755
6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63515166
3-N-(3-bromo-2-methylphenyl)pyrazine-2,3-diamine
CID 107638555
2-(2,6-difluoro-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 82818032
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
6-methyl-2-[4-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63519561

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide (CID 107635463) is 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(Nc2cccc(Br)c2C)n1.
What is the InChIKey of 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide?
The InChIKey is AFRITXWAPHDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-8-6-7-10(13(16)19)14(17-8)18-12-5-3-4-11(15)9(12)2/h3-7H,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide?
2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide has a molecular weight of 336.26 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 107635463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).