6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2O2S — CID 71194819

IUPAC6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(CCCO)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H12N2O2S/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
InChIKeyWVOFJGOHDMOOPZ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.67
Rot. Bonds3

About 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 71194819) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID71194819
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(CCCO)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H12N2O2S/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
InChIKeyWVOFJGOHDMOOPZ-UHFFFAOYSA-N
XLogP0.67
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
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 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 71194819) is 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(CCCO)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is WVOFJGOHDMOOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13).
What are the key properties of 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 200.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 71194819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).