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

C11H16N2O2S — CID 40805410

IUPAC1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O2S/c1-15-7-3-6-13-9-5-2-4-8(9)10(16)12-11(13)14/h2-7H2,1H3,(H,12,14,16)
InChIKeyKSPOYYMXBHEBQG-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.43
Rot. Bonds4

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

1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 40805410) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID40805410
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O2S/c1-15-7-3-6-13-9-5-2-4-8(9)10(16)12-11(13)14/h2-7H2,1H3,(H,12,14,16)
InChIKeyKSPOYYMXBHEBQG-UHFFFAOYSA-N
XLogP1.43
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 5258784
1-cyclohexyl-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 40805408
1-isobutyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 44015327
1-(2-(dimethylamino)ethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015330
1-(2-methoxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015332
1-butyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 15566124
ethyl 2-(2-oxo-4-thioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)acetate
CID 21817846
1-(3-ethoxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015333
1-(2-morpholinoethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44961190
1-(3-morpholinopropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44961191
1-methyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 21817844

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 40805410) is 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is COCCCn1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is KSPOYYMXBHEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-15-7-3-6-13-9-5-2-4-8(9)10(16)12-11(13)14/h2-7H2,1H3,(H,12,14,16).
What are the key properties of 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 240.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 40805410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).