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

C9H15N3OS — CID 80580992

IUPAC3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide
SMILESCCn1ccn(CC(C)C(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-3-11-4-5-12(9(11)13)6-7(2)8(10)14/h4-5,7H,3,6H2,1-2H3,(H2,10,14)
InChIKeyOKOKXFRTOPKFAZ-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.59
Rot. Bonds4

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

3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide (PubChem CID 80580992) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide
PubChem CID80580992
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide
SMILESCCn1ccn(CC(C)C(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-3-11-4-5-12(9(11)13)6-7(2)8(10)14/h4-5,7H,3,6H2,1-2H3,(H2,10,14)
InChIKeyOKOKXFRTOPKFAZ-UHFFFAOYSA-N
XLogP0.59
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.59
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)-2-methylpropanethioamide?
The IUPAC name of 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide (CID 80580992) is 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide is CCn1ccn(CC(C)C(N)=S)c1=O.
What is the InChIKey of 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide?
The InChIKey is OKOKXFRTOPKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-11-4-5-12(9(11)13)6-7(2)8(10)14/h4-5,7H,3,6H2,1-2H3,(H2,10,14).
What are the key properties of 3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide?
3-(3-ethyl-2-oxoimidazol-1-yl)-2-methylpropanethioamide has a molecular weight of 213.31 g/mol, XLogP of 0.59, 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)-2-methylpropanethioamide is sourced from PubChem (CID 80580992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).