2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide

C7H9N3OS — CID 123604381

IUPAC2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide
SMILESCC(C(N)=S)c1ccnc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c1-4(6(8)12)5-2-3-9-7(11)10-5/h2-4H,1H3,(H2,8,12)(H,9,10,11)
InChIKeyIARZPMCOSOTHBA-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.16
Rot. Bonds2

About 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide

2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide (PubChem CID 123604381) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide.

Molecular Properties

Compound Name2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide
PubChem CID123604381
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide
SMILESCC(C(N)=S)c1ccnc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c1-4(6(8)12)5-2-3-9-7(11)10-5/h2-4H,1H3,(H2,8,12)(H,9,10,11)
InChIKeyIARZPMCOSOTHBA-UHFFFAOYSA-N
XLogP0.16
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-oxo-1H-pyrimidin-6-yl)propanethioamide?
The IUPAC name of 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide (CID 123604381) is 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide.
What is the SMILES notation for 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide?
The canonical SMILES for 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide is CC(C(N)=S)c1ccnc(=O)[nH]1.
What is the InChIKey of 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide?
The InChIKey is IARZPMCOSOTHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-4(6(8)12)5-2-3-9-7(11)10-5/h2-4H,1H3,(H2,8,12)(H,9,10,11).
What are the key properties of 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide?
2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide has a molecular weight of 183.24 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1H-pyrimidin-6-yl)propanethioamide is sourced from PubChem (CID 123604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).