2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide

C7H11N3OS — CID 80580855

IUPAC2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide
SMILESCCn1ccn(CC(N)=S)c1=O
InChIInChI=1S/C7H11N3OS/c1-2-9-3-4-10(7(9)11)5-6(8)12/h3-4H,2,5H2,1H3,(H2,8,12)
InChIKeyFRVXYQDBGKGETG-UHFFFAOYSA-N
MW185.25 g/mol
LogP-0.04
Rot. Bonds3

About 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide

2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide (PubChem CID 80580855) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide
PubChem CID80580855
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide
SMILESCCn1ccn(CC(N)=S)c1=O
InChIInChI=1S/C7H11N3OS/c1-2-9-3-4-10(7(9)11)5-6(8)12/h3-4H,2,5H2,1H3,(H2,8,12)
InChIKeyFRVXYQDBGKGETG-UHFFFAOYSA-N
XLogP-0.04
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-0.04
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 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide?
The IUPAC name of 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide (CID 80580855) is 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide.
What is the SMILES notation for 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide?
The canonical SMILES for 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide is CCn1ccn(CC(N)=S)c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide?
The InChIKey is FRVXYQDBGKGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-2-9-3-4-10(7(9)11)5-6(8)12/h3-4H,2,5H2,1H3,(H2,8,12).
What are the key properties of 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide?
2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide has a molecular weight of 185.25 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxoimidazol-1-yl)ethanethioamide is sourced from PubChem (CID 80580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).