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

C13H18N2OS — CID 40805408

IUPAC1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1C1CCCCC1)CCC2
InChIInChI=1S/C13H18N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,16,17)
InChIKeyBPRFBBFPIYRYAB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.90
Rot. Bonds1

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

1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 40805408) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID40805408
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1C1CCCCC1)CCC2
InChIInChI=1S/C13H18N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,16,17)
InChIKeyBPRFBBFPIYRYAB-UHFFFAOYSA-N
XLogP2.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.90
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

(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 39847871
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione;pyrimidine
CID 70499128
1-(dimethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 121205423
3-cyclohexyl-1,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 70553864
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
3-cyclopropyl-4,6-dihydro-1H-furo[3,4-d]imidazol-2-one
CID 130220294
(7R)-3-cyclohexyl-7-phenoxy-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700893
6-amino-1-cyclopentyl-2-sulfanylidenepyrimidin-4-one
CID 19614622
4-bromo-3-cyclohexyl-1H-imidazol-2-one
CID 172993329
3-cyclohexyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135409934
3-cyclohexyl-6-hydroxy-1H-quinazoline-2,4-dione
CID 117261439

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 40805408) is 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1C1CCCCC1)CCC2.
What is the InChIKey of 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is BPRFBBFPIYRYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,16,17).
What are the key properties of 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 40805408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).