3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide

C9H15N3OS — CID 80580998

IUPAC3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide
SMILESCC(C)n1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-7(2)12-6-5-11(9(12)13)4-3-8(10)14/h5-7H,3-4H2,1-2H3,(H2,10,14)
InChIKeyYZBPYCCXRBMILC-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.91
Rot. Bonds4

About 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide

3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide (PubChem CID 80580998) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide
PubChem CID80580998
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide
SMILESCC(C)n1ccn(CCC(N)=S)c1=O
InChIInChI=1S/C9H15N3OS/c1-7(2)12-6-5-11(9(12)13)4-3-8(10)14/h5-7H,3-4H2,1-2H3,(H2,10,14)
InChIKeyYZBPYCCXRBMILC-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide (CID 80580998) is 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide is CC(C)n1ccn(CCC(N)=S)c1=O.
What is the InChIKey of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide?
The InChIKey is YZBPYCCXRBMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(2)12-6-5-11(9(12)13)4-3-8(10)14/h5-7H,3-4H2,1-2H3,(H2,10,14).
What are the key properties of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide?
3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide has a molecular weight of 213.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanethioamide is sourced from PubChem (CID 80580998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).