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

C10H14N2O3S — CID 121205422

IUPAC1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1C(CO)CO)CCC2
InChIInChI=1S/C10H14N2O3S/c13-4-6(5-14)12-8-3-1-2-7(8)9(16)11-10(12)15/h6,13-14H,1-5H2,(H,11,15,16)
InChIKeyIBSQZBDLIMPHPL-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.08
Rot. Bonds3

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

1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205422) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205422
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1C(CO)CO)CCC2
InChIInChI=1S/C10H14N2O3S/c13-4-6(5-14)12-8-3-1-2-7(8)9(16)11-10(12)15/h6,13-14H,1-5H2,(H,11,15,16)
InChIKeyIBSQZBDLIMPHPL-UHFFFAOYSA-N
XLogP-0.08
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 5258784
1-(2-methoxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015332
1-(2-hydroxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 21817845
1-(4-hydroxybutyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015360
1-(1-methoxypropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205417
1-(1-hydroxybutan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205425
1-(2-((2-hydroxyethyl)amino)ethyl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205427
1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205428
1-(1-hydroxy-2-methylpropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205429
1-(2-hydroxypropyl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205430
1-(1-hydroxypropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205431
1-[(2S)-1-hydroxypropan-2-yl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 129497461

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205422) is 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1C(CO)CO)CCC2.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is IBSQZBDLIMPHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-4-6(5-14)12-8-3-1-2-7(8)9(16)11-10(12)15/h6,13-14H,1-5H2,(H,11,15,16).
What are the key properties of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 242.30 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).