5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H18N2O2S — CID 140667994

IUPAC5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C14H18N2O2S/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-4,9-10H,5-8H2,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyRLTNXAYCCHVZLT-NSCUHMNNSA-N
MW278.38 g/mol
LogP1.83
Rot. Bonds2

About 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667994) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667994
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C14H18N2O2S/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-4,9-10H,5-8H2,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyRLTNXAYCCHVZLT-NSCUHMNNSA-N
XLogP1.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
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

(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667920
5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667924
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667938
5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667985
2-Sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione
CID 3951936
5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5476670
(5E)-5-(cyclohexylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140486307
5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667913
5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667929
5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667930
5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667935
4-[(E)-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]cyclohexane-1-carbonitrile
CID 140667944

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667994) is 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1CCC(/C=C/C=C2C(=O)NC(=S)NC2=O)CC1.
What is the InChIKey of 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RLTNXAYCCHVZLT-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-5-7-10(8-6-9)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-4,9-10H,5-8H2,1H3,(H2,15,16,17,18,19)/b3-2+.
What are the key properties of 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).