3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide

C13H12FN3OS — CID 114288348

IUPAC3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
SMILESCOc1cc(F)ccc1Nc1cnccc1C(N)=S
InChIInChI=1S/C13H12FN3OS/c1-18-12-6-8(14)2-3-10(12)17-11-7-16-5-4-9(11)13(15)19/h2-7,17H,1H3,(H2,15,19)
InChIKeyDCKXLYLWCUPFPL-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide

3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide (PubChem CID 114288348) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
PubChem CID114288348
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
SMILESCOc1cc(F)ccc1Nc1cnccc1C(N)=S
InChIInChI=1S/C13H12FN3OS/c1-18-12-6-8(14)2-3-10(12)17-11-7-16-5-4-9(11)13(15)19/h2-7,17H,1H3,(H2,15,19)
InChIKeyDCKXLYLWCUPFPL-UHFFFAOYSA-N
XLogP2.61
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.61
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

3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
3-anilinopyridine-4-carbothioamide
CID 114287995
3-(3,5-dimethylanilino)pyridine-4-carbothioamide
CID 113269508
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
4-(4-fluoro-2-methoxyphenyl)-N-methylpyridin-3-amine
CID 70663207
3-(quinolin-8-ylamino)pyridine-4-carbothioamide
CID 114288039
3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
CID 114288155
3-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
3-(4-fluoro-2-methylanilino)pyridine-4-carboxylic acid
CID 105062559
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide?
The IUPAC name of 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide (CID 114288348) is 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide is COc1cc(F)ccc1Nc1cnccc1C(N)=S.
What is the InChIKey of 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide?
The InChIKey is DCKXLYLWCUPFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-18-12-6-8(14)2-3-10(12)17-11-7-16-5-4-9(11)13(15)19/h2-7,17H,1H3,(H2,15,19).
What are the key properties of 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide?
3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide has a molecular weight of 277.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 114288348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).