3-(6-oxopyrimidin-1-yl)propanethioamide

C7H9N3OS — CID 63768335

IUPAC3-(6-oxopyrimidin-1-yl)propanethioamide
SMILESNC(=S)CCn1cnccc1=O
InChIInChI=1S/C7H9N3OS/c8-6(12)2-4-10-5-9-3-1-7(10)11/h1,3,5H,2,4H2,(H2,8,12)
InChIKeyRAWHHOAFRUYVOH-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.08
Rot. Bonds3

About 3-(6-oxopyrimidin-1-yl)propanethioamide

3-(6-oxopyrimidin-1-yl)propanethioamide (PubChem CID 63768335) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-(6-oxopyrimidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(6-oxopyrimidin-1-yl)propanethioamide
PubChem CID63768335
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name3-(6-oxopyrimidin-1-yl)propanethioamide
SMILESNC(=S)CCn1cnccc1=O
InChIInChI=1S/C7H9N3OS/c8-6(12)2-4-10-5-9-3-1-7(10)11/h1,3,5H,2,4H2,(H2,8,12)
InChIKeyRAWHHOAFRUYVOH-UHFFFAOYSA-N
XLogP-0.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.08
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-(6-oxopyrimidin-1-yl)propanethioamide?
The IUPAC name of 3-(6-oxopyrimidin-1-yl)propanethioamide (CID 63768335) is 3-(6-oxopyrimidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(6-oxopyrimidin-1-yl)propanethioamide?
The canonical SMILES for 3-(6-oxopyrimidin-1-yl)propanethioamide is NC(=S)CCn1cnccc1=O.
What is the InChIKey of 3-(6-oxopyrimidin-1-yl)propanethioamide?
The InChIKey is RAWHHOAFRUYVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c8-6(12)2-4-10-5-9-3-1-7(10)11/h1,3,5H,2,4H2,(H2,8,12).
What are the key properties of 3-(6-oxopyrimidin-1-yl)propanethioamide?
3-(6-oxopyrimidin-1-yl)propanethioamide has a molecular weight of 183.24 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyrimidin-1-yl)propanethioamide is sourced from PubChem (CID 63768335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).