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

C11H16N2OS — CID 15566124

IUPAC1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2OS/c1-2-3-7-13-9-6-4-5-8(9)10(15)12-11(13)14/h2-7H2,1H3,(H,12,14,15)
InChIKeyYCSQHSKIGUOGGG-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.19
Rot. Bonds3

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

1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 15566124) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID15566124
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCCCn1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2OS/c1-2-3-7-13-9-6-4-5-8(9)10(15)12-11(13)14/h2-7H2,1H3,(H,12,14,15)
InChIKeyYCSQHSKIGUOGGG-UHFFFAOYSA-N
XLogP2.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.19
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-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-(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-(3-(dimethylamino)propyl)-4-thioxo-3,4,5,6,7,8-hexahydroquinazolin-2(1H)-one
CID 44961193
1-methyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 21817844
1-(2-piperazin-1-ium-1-ylethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 140917707

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 15566124) is 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCCCn1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is YCSQHSKIGUOGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-3-7-13-9-6-4-5-8(9)10(15)12-11(13)14/h2-7H2,1H3,(H,12,14,15).
What are the key properties of 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 15566124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).