(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C13H22N2OS — CID 801254

IUPAC(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@@H](C)[C@@H]1NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1
InChIKeyWYPRZQPHYPIPDN-KOLCDFICSA-N
MW254.40 g/mol
LogP2.45
Rot. Bonds3

About (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 801254) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
PubChem CID801254
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@@H](C)[C@@H]1NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1
InChIKeyWYPRZQPHYPIPDN-KOLCDFICSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(2R)-butan-2-yl]-3-cyclohexylimidazolidine-2,4-dione
CID 71829300
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-cyclohexyl-6-cyclopropylpiperazine-2,5-dione
CID 82923635
(5S)-5-[(2S)-butan-2-yl]-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)imidazolidine-2,4-dione
CID 128840497
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
CID 11436446
3-butan-2-yl-1-(1-cyclopentylethyl)piperazine-2,5-dione
CID 64972207
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
5-butan-2-yl-3-cyclobutyl-2-(2-methylpropyl)imidazolidin-4-one
CID 83254319
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451
5-butan-2-yl-1-cyclohexyl-2-ethylpiperazine
CID 64954483
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 801254) is (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is CC[C@@H](C)[C@@H]1NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WYPRZQPHYPIPDN-KOLCDFICSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1.
What are the key properties of (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 254.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 801254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).