1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide

C13H13N3OS — CID 107017678

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCc1cccnc1Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C13H13N3OS/c1-9-4-2-6-15-11(9)8-16-7-3-5-10(12(14)18)13(16)17/h2-7H,8H2,1H3,(H2,14,18)
InChIKeyJKZPHVKFRLGSOI-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.23
Rot. Bonds3

About 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide

1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017678) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017678
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCc1cccnc1Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C13H13N3OS/c1-9-4-2-6-15-11(9)8-16-7-3-5-10(12(14)18)13(16)17/h2-7H,8H2,1H3,(H2,14,18)
InChIKeyJKZPHVKFRLGSOI-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
CID 107017853
2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
CID 107017936
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017917
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017900
1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
1-[(3-bromo-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017898
1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
CID 107017787
2-methyl-N-[[1-[(3-methyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 112651076
1-[1-[(3-methyl-2-pyridinyl)methyl]pyrrol-2-yl]butan-2-amine
CID 112651314
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017906

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide (CID 107017678) is 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide is Cc1cccnc1Cn1cccc(C(N)=S)c1=O.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is JKZPHVKFRLGSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-4-2-6-15-11(9)8-16-7-3-5-10(12(14)18)13(16)17/h2-7H,8H2,1H3,(H2,14,18).
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 259.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).