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

C7H11N3OS — CID 80580968

IUPAC3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide
SMILESCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C7H11N3OS/c1-9-4-5-10(7(9)11)3-2-6(8)12/h4-5H,2-3H2,1H3,(H2,8,12)
InChIKeyUYGKOFHOOYPMNX-UHFFFAOYSA-N
MW185.25 g/mol
LogP-0.14
Rot. Bonds3

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

3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide (PubChem CID 80580968) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide
PubChem CID80580968
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide
SMILESCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C7H11N3OS/c1-9-4-5-10(7(9)11)3-2-6(8)12/h4-5H,2-3H2,1H3,(H2,8,12)
InChIKeyUYGKOFHOOYPMNX-UHFFFAOYSA-N
XLogP-0.14
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 ≤ 5-0.14
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-methyl-2-oxoimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide (CID 80580968) is 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide is Cn1ccn(CCC(N)=S)c1=O.
What is the InChIKey of 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide?
The InChIKey is UYGKOFHOOYPMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-9-4-5-10(7(9)11)3-2-6(8)12/h4-5H,2-3H2,1H3,(H2,8,12).
What are the key properties of 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide?
3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide has a molecular weight of 185.25 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxoimidazol-1-yl)propanethioamide is sourced from PubChem (CID 80580968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).