2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide

C15H16BrN3S — CID 63519800

IUPAC2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H16BrN3S/c1-8-4-5-11(7-12(8)16)19-15-13(14(17)20)9(2)6-10(3)18-15/h4-7H,1-3H3,(H2,17,20)(H,18,19)
InChIKeyWFEUYVAMALFKFY-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.15
Rot. Bonds3

About 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide

2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 63519800) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID63519800
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H16BrN3S/c1-8-4-5-11(7-12(8)16)19-15-13(14(17)20)9(2)6-10(3)18-15/h4-7H,1-3H3,(H2,17,20)(H,18,19)
InChIKeyWFEUYVAMALFKFY-UHFFFAOYSA-N
XLogP4.15
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide (CID 63519800) is 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is WFEUYVAMALFKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c1-8-4-5-11(7-12(8)16)19-15-13(14(17)20)9(2)6-10(3)18-15/h4-7H,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide?
2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 350.29 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 63519800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).