2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile

C7H11N3OS — CID 164647904

IUPAC2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)SC1=NCC(O)CN1
InChIInChI=1S/C7H11N3OS/c1-5(2-8)12-7-9-3-6(11)4-10-7/h5-6,11H,3-4H2,1H3,(H,9,10)
InChIKeyHJJXYYOFHGMMSR-UHFFFAOYSA-N
MW185.25 g/mol
LogP-0.05
Rot. Bonds1

About 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile

2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 164647904) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID164647904
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)SC1=NCC(O)CN1
InChIInChI=1S/C7H11N3OS/c1-5(2-8)12-7-9-3-6(11)4-10-7/h5-6,11H,3-4H2,1H3,(H,9,10)
InChIKeyHJJXYYOFHGMMSR-UHFFFAOYSA-N
XLogP-0.05
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile (CID 164647904) is 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile is CC(C#N)SC1=NCC(O)CN1.
What is the InChIKey of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is HJJXYYOFHGMMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-5(2-8)12-7-9-3-6(11)4-10-7/h5-6,11H,3-4H2,1H3,(H,9,10).
What are the key properties of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile?
2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 185.25 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 164647904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).