3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione

C13H23N3O2S — CID 21400310

IUPAC3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)N(C2CCCCC2)C(=O)NC1(C)S
InChIInChI=1S/C13H23N3O2S/c1-9(2)16-12(18)15(10-7-5-4-6-8-10)11(17)14-13(16,3)19/h9-10,19H,4-8H2,1-3H3,(H,14,17)
InChIKeyKJWJVXUDHIYGTB-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.78
Rot. Bonds2

About 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione

3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione (PubChem CID 21400310) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione
PubChem CID21400310
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)N(C2CCCCC2)C(=O)NC1(C)S
InChIInChI=1S/C13H23N3O2S/c1-9(2)16-12(18)15(10-7-5-4-6-8-10)11(17)14-13(16,3)19/h9-10,19H,4-8H2,1-3H3,(H,14,17)
InChIKeyKJWJVXUDHIYGTB-UHFFFAOYSA-N
XLogP2.78
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione with MolForge

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Related Compounds

1-cyclohexyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
CID 21400311
8a-hydroxy-1-propan-2-ylspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-one
CID 42650700
(3aS,4R,7R,7aS)-2-cyclopentyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104691
(5S)-3-cyclopentyl-5-methylimidazolidine-2,4-dione
CID 131182792
(5R)-3-cyclopentyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92582827
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazinane-2,4-dione
CID 14647202
1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
CID 101192207
3-cyclohexyl-6-(methylamino)-1,3,5-triazinane-2,4-dione
CID 23338139
(5R)-5-[(2R)-butan-2-yl]-3-cyclohexylimidazolidine-2,4-dione
CID 71829300
1-[(2S)-butan-2-yl]-3-cyclohexylimidazolidine-2,4,5-trione
CID 2058501
(4R)-1-cyclohexyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 15443052
3-cyclopropyl-3-methyl-4-propan-2-yl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64886120

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione (CID 21400310) is 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)N(C2CCCCC2)C(=O)NC1(C)S.
What is the InChIKey of 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The InChIKey is KJWJVXUDHIYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)16-12(18)15(10-7-5-4-6-8-10)11(17)14-13(16,3)19/h9-10,19H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione has a molecular weight of 285.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-methyl-1-propan-2-yl-6-sulfanyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 21400310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).