1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C10H14N2O2S — CID 121205431

IUPAC1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C10H14N2O2S/c1-6(5-13)12-8-4-2-3-7(8)9(15)11-10(12)14/h6,13H,2-5H2,1H3,(H,11,14,15)
InChIKeyHAJUHVPFRAGNPG-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.95
Rot. Bonds2

About 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205431) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205431
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C10H14N2O2S/c1-6(5-13)12-8-4-2-3-7(8)9(15)11-10(12)14/h6,13H,2-5H2,1H3,(H,11,14,15)
InChIKeyHAJUHVPFRAGNPG-UHFFFAOYSA-N
XLogP0.95
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205431) is 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CC(CO)n1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is HAJUHVPFRAGNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6(5-13)12-8-4-2-3-7(8)9(15)11-10(12)14/h6,13H,2-5H2,1H3,(H,11,14,15).
What are the key properties of 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 226.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).