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

C14H18N2O3S — CID 140667913

IUPAC5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOC1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O3S/c1-19-11-8-3-2-5-9(11)6-4-7-10-12(17)15-14(20)16-13(10)18/h4,6-7,9,11H,2-3,5,8H2,1H3,(H2,15,16,17,18,20)/b6-4+
InChIKeyATVIFIMMXXGIGV-GQCTYLIASA-N
MW294.38 g/mol
LogP1.21
Rot. Bonds3

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

5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667913) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667913
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOC1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O3S/c1-19-11-8-3-2-5-9(11)6-4-7-10-12(17)15-14(20)16-13(10)18/h4,6-7,9,11H,2-3,5,8H2,1H3,(H2,15,16,17,18,20)/b6-4+
InChIKeyATVIFIMMXXGIGV-GQCTYLIASA-N
XLogP1.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667913) is 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COC1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ATVIFIMMXXGIGV-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-19-11-8-3-2-5-9(11)6-4-7-10-12(17)15-14(20)16-13(10)18/h4,6-7,9,11H,2-3,5,8H2,1H3,(H2,15,16,17,18,20)/b6-4+.
What are the key properties of 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 294.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2-methoxycyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).