4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide

C13H16N4O2S — CID 63883468

IUPAC4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1(C)NC(=O)N(Cc2ccnc(C(N)=S)c2)C1=O
InChIInChI=1S/C13H16N4O2S/c1-3-13(2)11(18)17(12(19)16-13)7-8-4-5-15-9(6-8)10(14)20/h4-6H,3,7H2,1-2H3,(H2,14,20)(H,16,19)
InChIKeyFPJLHKRRGNDALO-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.94
Rot. Bonds4

About 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63883468) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63883468
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1(C)NC(=O)N(Cc2ccnc(C(N)=S)c2)C1=O
InChIInChI=1S/C13H16N4O2S/c1-3-13(2)11(18)17(12(19)16-13)7-8-4-5-15-9(6-8)10(14)20/h4-6H,3,7H2,1-2H3,(H2,14,20)(H,16,19)
InChIKeyFPJLHKRRGNDALO-UHFFFAOYSA-N
XLogP0.94
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 63883468) is 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide is CCC1(C)NC(=O)N(Cc2ccnc(C(N)=S)c2)C1=O.
What is the InChIKey of 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is FPJLHKRRGNDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-13(2)11(18)17(12(19)16-13)7-8-4-5-15-9(6-8)10(14)20/h4-6H,3,7H2,1-2H3,(H2,14,20)(H,16,19).
What are the key properties of 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 292.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).