5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H18N2O2S — CID 5171210

IUPAC5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC2CCCCC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H18N2O2S/c1-14-11(16)10(12(17)15(2)13(14)18)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyNEEPXQNAUKCISU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.71
Rot. Bonds1

About 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5171210) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5171210
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC2CCCCC2)C(=O)N(C)C1=S
InChIInChI=1S/C13H18N2O2S/c1-14-11(16)10(12(17)15(2)13(14)18)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyNEEPXQNAUKCISU-UHFFFAOYSA-N
XLogP1.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667936
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667981
1,3-diethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667995
5-[(2E,6E)-2,6-bis[(E)-but-2-enylidene]cyclohexylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 60101143
5-[(E)-3-cyclohexylprop-2-enylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione
CID 71267577
5-[(E)-3-cyclohexylprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 71510496
5-(3-Cyclohexylprop-2-enylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 78092281
(5E)-5-(cyclohexylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140486307
(5E)-5-[(2,6-dimethylcyclohex-2-en-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140487521
(5E)-5-[(3,5-dimethylcyclohex-3-en-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140488595
(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667943
5-(3-Cyclohexylcyclohex-2-en-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667964

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5171210) is 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=CC2CCCCC2)C(=O)N(C)C1=S.
What is the InChIKey of 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NEEPXQNAUKCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-11(16)10(12(17)15(2)13(14)18)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 266.37 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5171210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).