2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide

C15H16ClN3OS — CID 107621979

IUPAC2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOc1cc(Nc2nc(C)cc(C)c2C(N)=S)ccc1Cl
InChIInChI=1S/C15H16ClN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-10-4-5-11(16)12(7-10)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyCZICBDWVPMETSY-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.74
Rot. Bonds4

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

2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 107621979) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID107621979
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOc1cc(Nc2nc(C)cc(C)c2C(N)=S)ccc1Cl
InChIInChI=1S/C15H16ClN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-10-4-5-11(16)12(7-10)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyCZICBDWVPMETSY-UHFFFAOYSA-N
XLogP3.74
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.74
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-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63519800
2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518731
4,6-dimethyl-2-(pyridin-3-ylamino)pyridine-3-carbothioamide
CID 61175375
N-(4-chloro-3-methoxyphenyl)-2,5-dimethylpyrimidin-4-amine
CID 58412675
2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 61176913
2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 83074706
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
N-(4-chloro-3-methoxyphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 107623693
2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518202
5-amino-2-(4-chloro-3-methoxyanilino)pyridine-3-carbonitrile
CID 107620892

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide (CID 107621979) is 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide is COc1cc(Nc2nc(C)cc(C)c2C(N)=S)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is CZICBDWVPMETSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-8-6-9(2)18-15(13(8)14(17)21)19-10-4-5-11(16)12(7-10)20-3/h4-7H,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide?
2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 321.83 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107621979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).