1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione

C17H24N2O2S — CID 21474949

IUPAC1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C(C)CC(C)(C)C2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H24N2O2S/c1-6-18-14(20)13(15(21)19(7-2)16(18)22)12-8-11(3)9-17(4,5)10-12/h8H,6-7,9-10H2,1-5H3
InChIKeyOZMPXGZBKJKKSH-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.04
Rot. Bonds2

About 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione

1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione (PubChem CID 21474949) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione
PubChem CID21474949
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C(C)CC(C)(C)C2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H24N2O2S/c1-6-18-14(20)13(15(21)19(7-2)16(18)22)12-8-11(3)9-17(4,5)10-12/h8H,6-7,9-10H2,1-5H3
InChIKeyOZMPXGZBKJKKSH-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 18444161
1,3-Diethyl-5-[5,5-dimethyl-1-(1-pyrrolidinyl)-1-cyclohexen-3-ylidene]-2-thiobarbituric acid
CID 21516733
5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22967658
5-[3-(Diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 58175139
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-(5-Tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89234325
(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]-1,3-diazinane-4,6-dione
CID 140486027
(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

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione (CID 21474949) is 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2C=C(C)CC(C)(C)C2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione?
The InChIKey is OZMPXGZBKJKKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-6-18-14(20)13(15(21)19(7-2)16(18)22)12-8-11(3)9-17(4,5)10-12/h8H,6-7,9-10H2,1-5H3.
What are the key properties of 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione?
1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione has a molecular weight of 320.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-sulfanylidene-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21474949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).