4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide

C16H19N3OS — CID 81060482

IUPAC4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCOCc1cccc(Nc2cc(C)nc(C)c2C(N)=S)c1
InChIInChI=1S/C16H19N3OS/c1-10-7-14(15(16(17)21)11(2)18-10)19-13-6-4-5-12(8-13)9-20-3/h4-8H,9H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyFKTZVXBEBPCTPI-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.22
Rot. Bonds5

About 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide

4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060482) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060482
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCOCc1cccc(Nc2cc(C)nc(C)c2C(N)=S)c1
InChIInChI=1S/C16H19N3OS/c1-10-7-14(15(16(17)21)11(2)18-10)19-13-6-4-5-12(8-13)9-20-3/h4-8H,9H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyFKTZVXBEBPCTPI-UHFFFAOYSA-N
XLogP3.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.22
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

4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687
2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
CID 81061153
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
CID 107108022
4-N-[3-(methoxymethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112726133
2-[3-(methoxymethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569682
2,6-dimethyl-4-(2-propylanilino)pyridine-3-carbothioamide
CID 81060217
2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
CID 81053983
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
2-[3-(methoxymethyl)anilino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306940
2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 81060226
2,6-dimethyl-4-(2,3,4-trifluoroanilino)pyridine-3-carbothioamide
CID 81060643

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide (CID 81060482) is 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide is COCc1cccc(Nc2cc(C)nc(C)c2C(N)=S)c1.
What is the InChIKey of 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is FKTZVXBEBPCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-7-14(15(16(17)21)11(2)18-10)19-13-6-4-5-12(8-13)9-20-3/h4-8H,9H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide?
4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).