2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide

C10H17N3OS — CID 80581068

IUPAC2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
SMILESCCCn1ccn(CC(C)C(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-3-4-12-5-6-13(10(12)14)7-8(2)9(11)15/h5-6,8H,3-4,7H2,1-2H3,(H2,11,15)
InChIKeyMGXBPDOPPBYIKK-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.98
Rot. Bonds5

About 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide

2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide (PubChem CID 80581068) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
PubChem CID80581068
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
SMILESCCCn1ccn(CC(C)C(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-3-4-12-5-6-13(10(12)14)7-8(2)9(11)15/h5-6,8H,3-4,7H2,1-2H3,(H2,11,15)
InChIKeyMGXBPDOPPBYIKK-UHFFFAOYSA-N
XLogP0.98
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.98
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-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide (CID 80581068) is 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide is CCCn1ccn(CC(C)C(N)=S)c1=O.
What is the InChIKey of 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The InChIKey is MGXBPDOPPBYIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-4-12-5-6-13(10(12)14)7-8(2)9(11)15/h5-6,8H,3-4,7H2,1-2H3,(H2,11,15).
What are the key properties of 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide has a molecular weight of 227.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanethioamide is sourced from PubChem (CID 80581068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).