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

C9H15N3OS — CID 80581022

IUPAC3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
SMILESCCCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-2-4-11-6-7-12(9(11)13)5-3-8(10)14/h6-7H,2-5H2,1H3,(H2,10,14)
InChIKeyQNWHYEUUNVELSW-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.74
Rot. Bonds5

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

3-(2-oxo-3-propylimidazol-1-yl)propanethioamide (PubChem CID 80581022) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
PubChem CID80581022
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(2-oxo-3-propylimidazol-1-yl)propanethioamide
SMILESCCCn1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-2-4-11-6-7-12(9(11)13)5-3-8(10)14/h6-7H,2-5H2,1H3,(H2,10,14)
InChIKeyQNWHYEUUNVELSW-UHFFFAOYSA-N
XLogP0.74
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-Ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368979
3,3,3-Trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanethioamide
CID 103368980
3,3,3-Trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanethioamide
CID 103368981
3,3,3-Trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanethioamide
CID 113807888
1-(Butylcarbamoyl)-1,3-dihydroimidazole-2-thione
CID 23303073
1-(3-Aminopropyl)-3-propylimidazol-2-one
CID 80579637
1-(3-Aminopropyl)-3-methylimidazol-2-one
CID 80579709
1-(3-Aminopropyl)-3-ethylimidazol-2-one
CID 80579739
2-(3-Ethyl-2-oxoimidazol-1-yl)ethanethioamide
CID 80580855
3-(3-Ethyl-2-oxoimidazol-1-yl)propanethioamide
CID 80580899
2-(3-Methyl-2-oxoimidazol-1-yl)ethanethioamide
CID 80580901
5-(3-Ethyl-2-oxoimidazol-1-yl)pentanethioamide
CID 80580923

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide (CID 80581022) is 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide is CCCn1ccn(CCC(N)=S)c1=O.
What is the InChIKey of 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
The InChIKey is QNWHYEUUNVELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-4-11-6-7-12(9(11)13)5-3-8(10)14/h6-7H,2-5H2,1H3,(H2,10,14).
What are the key properties of 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide?
3-(2-oxo-3-propylimidazol-1-yl)propanethioamide has a molecular weight of 213.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3-propylimidazol-1-yl)propanethioamide is sourced from PubChem (CID 80581022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).