3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide

C13H14N4OS — CID 80581187

IUPAC3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C13H14N4OS/c14-12(19)11-9(2-1-5-15-11)8-16-6-7-17(13(16)18)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H2,14,19)
InChIKeyOPIKGGKWBVPYER-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.06
Rot. Bonds4

About 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide

3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 80581187) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID80581187
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C13H14N4OS/c14-12(19)11-9(2-1-5-15-11)8-16-6-7-17(13(16)18)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H2,14,19)
InChIKeyOPIKGGKWBVPYER-UHFFFAOYSA-N
XLogP1.06
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 107113924
2-[2-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]phenyl]acetohydrazide
CID 115465654
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
1-[(3-amino-2-fluorophenyl)methyl]-3-cyclopropylimidazol-2-one
CID 107347737
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894984
1-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579836
3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 55128079
3-[(2,6-dioxo-3-propylpyrimidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63801009
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66061134
2-[4-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]phenyl]acetohydrazide
CID 105352296

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide (CID 80581187) is 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1Cn1ccn(C2CC2)c1=O.
What is the InChIKey of 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is OPIKGGKWBVPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-12(19)11-9(2-1-5-15-11)8-16-6-7-17(13(16)18)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H2,14,19).
What are the key properties of 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide?
3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 80581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).