2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide

C15H16BrN3OS — CID 63518731

IUPAC2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOc1ccc(Br)cc1Nc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C15H16BrN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-11-7-10(16)4-5-12(11)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyBQLWYMMXTVATLV-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.85
Rot. Bonds4

About 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide

2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 63518731) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID63518731
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOc1ccc(Br)cc1Nc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C15H16BrN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-11-7-10(16)4-5-12(11)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyBQLWYMMXTVATLV-UHFFFAOYSA-N
XLogP3.85
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518202
2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 107621979
2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63519800
4-N-(5-bromo-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 80804517
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-amino-6-(5-bromo-2-methoxyanilino)pyridine-2-carboxylic acid
CID 114405965
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
N-(5-bromo-2-methoxyphenyl)-3,5-dichloro-6-hydrazinylpyridin-2-amine
CID 102761817
4,6-dimethyl-2-(pyridin-3-ylamino)pyridine-3-carbothioamide
CID 61175375
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide (CID 63518731) is 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide is COc1ccc(Br)cc1Nc1nc(C)cc(C)c1C(N)=S.
What is the InChIKey of 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is BQLWYMMXTVATLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-11-7-10(16)4-5-12(11)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 366.28 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 63518731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).