1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide

C12H14N4OS — CID 107017853

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
SMILESCc1nccn1CCn1cccc(C(N)=S)c1=O
InChIInChI=1S/C12H14N4OS/c1-9-14-4-6-15(9)7-8-16-5-2-3-10(11(13)18)12(16)17/h2-6H,7-8H2,1H3,(H2,13,18)
InChIKeyALFHJGMBUCQZEE-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.69
Rot. Bonds4

About 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide

1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017853) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017853
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
SMILESCc1nccn1CCn1cccc(C(N)=S)c1=O
InChIInChI=1S/C12H14N4OS/c1-9-14-4-6-15(9)7-8-16-5-2-3-10(11(13)18)12(16)17/h2-6H,7-8H2,1H3,(H2,13,18)
InChIKeyALFHJGMBUCQZEE-UHFFFAOYSA-N
XLogP0.69
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide (CID 107017853) is 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide is Cc1nccn1CCn1cccc(C(N)=S)c1=O.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is ALFHJGMBUCQZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-14-4-6-15(9)7-8-16-5-2-3-10(11(13)18)12(16)17/h2-6H,7-8H2,1H3,(H2,13,18).
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide?
1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).