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

C13H21N4OS+ — CID 140917707

IUPAC1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC[NH+]1CCNCC1)CCC2
InChIInChI=1S/C13H20N4OS/c18-13-15-12(19)10-2-1-3-11(10)17(13)9-8-16-6-4-14-5-7-16/h14H,1-9H2,(H,15,18,19)/p+1
InChIKeyNYQZPXPIMVWFIM-UHFFFAOYSA-O
MW281.40 g/mol
LogP-1.12
Rot. Bonds3

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

1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 140917707) has the molecular formula C13H21N4OS+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID140917707
Molecular FormulaC13H21N4OS+
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC[NH+]1CCNCC1)CCC2
InChIInChI=1S/C13H20N4OS/c18-13-15-12(19)10-2-1-3-11(10)17(13)9-8-16-6-4-14-5-7-16/h14H,1-9H2,(H,15,18,19)/p+1
InChIKeyNYQZPXPIMVWFIM-UHFFFAOYSA-O
XLogP-1.12
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
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-(piperazin-1-yl)ethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015363
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-butyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 15566124
1-(4-methylpiperazin-1-yl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015357
1-(2-morpholinoethyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44961190
1-ethyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 17014786
1-cyclopentyl-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 40805409
1-(sec-butyl)-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 44015328
1-(3-(dimethylamino)propyl)-4-thioxo-3,4,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 44015331

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 140917707) is 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CC[NH+]1CCNCC1)CCC2.
What is the InChIKey of 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is NYQZPXPIMVWFIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4OS/c18-13-15-12(19)10-2-1-3-11(10)17(13)9-8-16-6-4-14-5-7-16/h14H,1-9H2,(H,15,18,19)/p+1.
What are the key properties of 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 281.40 g/mol, XLogP of -1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 140917707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).