(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

C13H18N2O2S — CID 39847871

IUPAC(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2S
InChIInChI=1S/C13H18N2O2S/c16-12-9-6-7-10(18)11(9)14-13(17)15(12)8-4-2-1-3-5-8/h8,10,18H,1-7H2,(H,14,17)/t10-/m0/s1
InChIKeyGEKKIDYHNWCEGV-JTQLQIEISA-N
MW266.37 g/mol
LogP1.96
Rot. Bonds1

About (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (PubChem CID 39847871) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
PubChem CID39847871
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2S
InChIInChI=1S/C13H18N2O2S/c16-12-9-6-7-10(18)11(9)14-13(17)15(12)8-4-2-1-3-5-8/h8,10,18H,1-7H2,(H,14,17)/t10-/m0/s1
InChIKeyGEKKIDYHNWCEGV-JTQLQIEISA-N
XLogP1.96
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-3-cyclohexyl-7-phenoxy-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700893
N'-(3-cyclohexyl-2,4-dioxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-7-yl)benzohydrazide
CID 45133447
(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 39847813
1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 40805408
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione;pyrimidine
CID 70499128
3-cyclohexyl-1,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 70553864
(7S)-3-cyclohexyl-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700698
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 129168841
3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
3-cyclohexyl-6-hydroxy-1H-quinazoline-2,4-dione
CID 117261439

Frequently Asked Questions

What is the IUPAC name of (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The IUPAC name of (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (CID 39847871) is (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@@H]2S.
What is the InChIKey of (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
The InChIKey is GEKKIDYHNWCEGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12-9-6-7-10(18)11(9)14-13(17)15(12)8-4-2-1-3-5-8/h8,10,18H,1-7H2,(H,14,17)/t10-/m0/s1.
What are the key properties of (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?
(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione has a molecular weight of 266.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 39847871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).