1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide

C10H14N2O2S — CID 107017787

IUPAC1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
SMILESCOC(C)Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C10H14N2O2S/c1-7(14-2)6-12-5-3-4-8(9(11)15)10(12)13/h3-5,7H,6H2,1-2H3,(H2,11,15)
InChIKeyPFQNRZAPYJFFAY-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.52
Rot. Bonds4

About 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide

1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide (PubChem CID 107017787) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
PubChem CID107017787
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
SMILESCOC(C)Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C10H14N2O2S/c1-7(14-2)6-12-5-3-4-8(9(11)15)10(12)13/h3-5,7H,6H2,1-2H3,(H2,11,15)
InChIKeyPFQNRZAPYJFFAY-UHFFFAOYSA-N
XLogP0.52
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide (CID 107017787) is 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide is COC(C)Cn1cccc(C(N)=S)c1=O.
What is the InChIKey of 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide?
The InChIKey is PFQNRZAPYJFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(14-2)6-12-5-3-4-8(9(11)15)10(12)13/h3-5,7H,6H2,1-2H3,(H2,11,15).
What are the key properties of 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide?
1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide has a molecular weight of 226.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).