2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide

C14H14ClN3S — CID 114767034

IUPAC2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3S/c1-8-3-4-11(7-12(8)15)18-13-6-10(14(16)19)5-9(2)17-13/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyORJNLNWAZYXABY-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.73
Rot. Bonds3

About 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide

2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide (PubChem CID 114767034) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
PubChem CID114767034
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3S/c1-8-3-4-11(7-12(8)15)18-13-6-10(14(16)19)5-9(2)17-13/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyORJNLNWAZYXABY-UHFFFAOYSA-N
XLogP3.73
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.73
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-(3,4-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767157
2-methyl-6-[3-(trifluoromethyl)anilino]pyridine-4-carbothioamide
CID 114767055
2-chloro-6-(3-chloro-4-methylanilino)pyridine-4-carboxylic acid
CID 43343601
2-[2-(4-chlorophenyl)ethylamino]-6-methylpyridine-4-carbothioamide
CID 114767308
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 107612296
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
2-(2,6-diethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767051
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063
2-methyl-6-(propan-2-ylamino)pyridine-4-carbothioamide
CID 58503833
N-(4-carbamothioyl-6-methyl-2-pyridinyl)acetamide
CID 87180864

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide (CID 114767034) is 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide?
The InChIKey is ORJNLNWAZYXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-8-3-4-11(7-12(8)15)18-13-6-10(14(16)19)5-9(2)17-13/h3-7H,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide?
2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).