1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C10H14N2O2S — CID 5258784

IUPAC1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCCO)CCC2
InChIInChI=1S/C10H14N2O2S/c13-6-2-5-12-8-4-1-3-7(8)9(15)11-10(12)14/h13H,1-6H2,(H,11,14,15)
InChIKeyYTXKTWFHYVYTRB-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.78
Rot. Bonds3

About 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 5258784) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID5258784
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCCO)CCC2
InChIInChI=1S/C10H14N2O2S/c13-6-2-5-12-8-4-1-3-7(8)9(15)11-10(12)14/h13H,1-6H2,(H,11,14,15)
InChIKeyYTXKTWFHYVYTRB-UHFFFAOYSA-N
XLogP0.78
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 40805417
1-(2-methoxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015332
1-(3-hydroxypropyl)-4-thioxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-one
CID 44015414
1-(2-hydroxyethoxymethyl)-4-thioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 3000472
1-(3-ethoxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015333
1-ethyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 17014786
1-(2-hydroxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 21817845
1-(3-methoxypropyl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 40805410
1-(3-isopropoxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015334
1-(4-hydroxybutyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015360
1-(1,3-dihydroxypropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205422
1-(1-hydroxybutan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205425

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 5258784) is 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CCCO)CCC2.
What is the InChIKey of 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is YTXKTWFHYVYTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-6-2-5-12-8-4-1-3-7(8)9(15)11-10(12)14/h13H,1-6H2,(H,11,14,15).
What are the key properties of 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 226.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 5258784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).