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

C8H13N3OS — CID 80580899

IUPAC3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide
SMILESCCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C8H13N3OS/c1-2-10-5-6-11(8(10)12)4-3-7(9)13/h5-6H,2-4H2,1H3,(H2,9,13)
InChIKeyHXQSQQKKBFHXTE-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.35
Rot. Bonds4

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

3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide (PubChem CID 80580899) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide
PubChem CID80580899
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide
SMILESCCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C8H13N3OS/c1-2-10-5-6-11(8(10)12)4-3-7(9)13/h5-6H,2-4H2,1H3,(H2,9,13)
InChIKeyHXQSQQKKBFHXTE-UHFFFAOYSA-N
XLogP0.35
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.35
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 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide (CID 80580899) is 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide is CCn1ccn(CCC(N)=S)c1=O.
What is the InChIKey of 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide?
The InChIKey is HXQSQQKKBFHXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-10-5-6-11(8(10)12)4-3-7(9)13/h5-6H,2-4H2,1H3,(H2,9,13).
What are the key properties of 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide?
3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide has a molecular weight of 199.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-oxoimidazol-1-yl)propanethioamide is sourced from PubChem (CID 80580899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).