1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C9H12N2OS — CID 17014786

IUPAC1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C9H12N2OS/c1-2-11-7-5-3-4-6(7)8(13)10-9(11)12/h2-5H2,1H3,(H,10,12,13)
InChIKeyFSVCAHIBXOSIIY-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.41
Rot. Bonds1

About 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 17014786) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID17014786
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C9H12N2OS/c1-2-11-7-5-3-4-6(7)8(13)10-9(11)12/h2-5H2,1H3,(H,10,12,13)
InChIKeyFSVCAHIBXOSIIY-UHFFFAOYSA-N
XLogP1.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(piperazin-1-yl)ethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015363
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
4-thioxo-1-(2,2,2-trifluoroethyl)-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 121205415
1-butyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 15566124
1-(3-ethoxypropyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015333
1-cyclopropyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 44015362
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-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 17014786) is 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCn1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is FSVCAHIBXOSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-11-7-5-3-4-6(7)8(13)10-9(11)12/h2-5H2,1H3,(H,10,12,13).
What are the key properties of 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 196.27 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 17014786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).