5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide

C13H12FN3S — CID 115488157

IUPAC5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(F)ccc1Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C13H12FN3S/c1-8-6-9(14)2-4-11(8)17-10-3-5-12(13(15)18)16-7-10/h2-7,17H,1H3,(H2,15,18)
InChIKeyPVXQKTKMLHGARK-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.91
Rot. Bonds3

About 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide

5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide (PubChem CID 115488157) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
PubChem CID115488157
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(F)ccc1Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C13H12FN3S/c1-8-6-9(14)2-4-11(8)17-10-3-5-12(13(15)18)16-7-10/h2-7,17H,1H3,(H2,15,18)
InChIKeyPVXQKTKMLHGARK-UHFFFAOYSA-N
XLogP2.91
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.91
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

5-(4-methoxy-2-methylanilino)pyridine-2-carbothioamide
CID 115488550
5-(4-fluoro-3-methylanilino)pyridine-2-carbothioamide
CID 113320917
5-(2,5-dimethylanilino)pyridine-2-carbothioamide
CID 115488139
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596
N-(2,4-difluorophenyl)-5-(2,4-dimethylanilino)pyridine-2-carboxamide
CID 109198012
N-(4-fluoro-2-methylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642384
(4-fluoro-2-methylphenyl)thiourea
CID 28888222
5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide
CID 115488099
5-(2-bromo-6-chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 107612263
5-(4-fluoro-2-iodoanilino)pyridine-2-carboxylic acid
CID 104638940
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The IUPAC name of 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide (CID 115488157) is 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide is Cc1cc(F)ccc1Nc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
The InChIKey is PVXQKTKMLHGARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-8-6-9(14)2-4-11(8)17-10-3-5-12(13(15)18)16-7-10/h2-7,17H,1H3,(H2,15,18).
What are the key properties of 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide?
5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide has a molecular weight of 261.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 115488157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).