2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

C7H7N3OS — CID 60625188

IUPAC2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nccc(=O)[nH]1
InChIInChI=1S/C7H7N3OS/c1-5(4-8)12-7-9-3-2-6(11)10-7/h2-3,5H,1H3,(H,9,10,11)
InChIKeyRFYSZIBVFAABLR-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.77
Rot. Bonds2

About 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 60625188) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID60625188
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nccc(=O)[nH]1
InChIInChI=1S/C7H7N3OS/c1-5(4-8)12-7-9-3-2-6(11)10-7/h2-3,5H,1H3,(H,9,10,11)
InChIKeyRFYSZIBVFAABLR-UHFFFAOYSA-N
XLogP0.77
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (CID 60625188) is 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is CC(C#N)Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is RFYSZIBVFAABLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-5(4-8)12-7-9-3-2-6(11)10-7/h2-3,5H,1H3,(H,9,10,11).
What are the key properties of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 181.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 60625188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).