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

C15H16FN3OS — CID 81060556

IUPAC4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCOc1ccc(Nc2cc(C)nc(C)c2C(N)=S)cc1F
InChIInChI=1S/C15H16FN3OS/c1-8-6-12(14(15(17)21)9(2)18-8)19-10-4-5-13(20-3)11(16)7-10/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyMYCVNTPBYRGADP-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.22
Rot. Bonds4

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

4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060556) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060556
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCOc1ccc(Nc2cc(C)nc(C)c2C(N)=S)cc1F
InChIInChI=1S/C15H16FN3OS/c1-8-6-12(14(15(17)21)9(2)18-8)19-10-4-5-13(20-3)11(16)7-10/h4-7H,1-3H3,(H2,17,21)(H,18,19)
InChIKeyMYCVNTPBYRGADP-UHFFFAOYSA-N
XLogP3.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
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-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 81060226
2,6-dimethyl-4-(2,3,4-trifluoroanilino)pyridine-3-carbothioamide
CID 81060643
4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060482
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
CID 81061153
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
4-N-(3-fluoro-4-methoxyphenyl)-1H-pyrazole-4,5-diamine
CID 82236271
4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054817
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide (CID 81060556) is 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide is COc1ccc(Nc2cc(C)nc(C)c2C(N)=S)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is MYCVNTPBYRGADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-8-6-12(14(15(17)21)9(2)18-8)19-10-4-5-13(20-3)11(16)7-10/h4-7H,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide?
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 305.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).