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

C13H19N3O2S — CID 44961190

IUPAC1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCN1CCOCC1)CCC2
InChIInChI=1S/C13H19N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h1-9H2,(H,14,17,19)
InChIKeyHFXPMBLCCWIDFD-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.73
Rot. Bonds3

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

1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 44961190) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID44961190
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCN1CCOCC1)CCC2
InChIInChI=1S/C13H19N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h1-9H2,(H,14,17,19)
InChIKeyHFXPMBLCCWIDFD-UHFFFAOYSA-N
XLogP0.73
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Morpholin-4-yl-4-thioxo-1,3,4,5,6,7-hexahydro-cyclopentapyrimidin-2-one
CID 671961
1-(2-(piperazin-1-yl)ethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015363
1-(2-methoxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015332
1-(3-ethoxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015333
1-(3-morpholinopropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44961191
1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 140917707
1-(2-hydroxyethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 21817845
1-(2-morpholinoethyl)-4-thioxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-one
CID 21817850
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-(3-morpholinopropyl)-4-thioxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-one
CID 44961194
1-(1-methoxypropan-2-yl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205417

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 44961190) is 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CCN1CCOCC1)CCC2.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is HFXPMBLCCWIDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h1-9H2,(H,14,17,19).
What are the key properties of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 281.38 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 44961190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).