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

C17H24N2O2S — CID 140667943

IUPAC(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/C=C/C2CCCCC2C)C(=O)N(C)C1=S
InChIInChI=1S/C17H24N2O2S/c1-4-19-16(21)14(15(20)18(3)17(19)22)11-7-10-13-9-6-5-8-12(13)2/h7,10-13H,4-6,8-9H2,1-3H3/b10-7+,14-11+
InChIKeyBPUCAAIUOIAWEP-APBFJCRLSA-N
MW320.46 g/mol
LogP2.90
Rot. Bonds3

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

(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667943) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667943
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/C=C/C2CCCCC2C)C(=O)N(C)C1=S
InChIInChI=1S/C17H24N2O2S/c1-4-19-16(21)14(15(20)18(3)17(19)22)11-7-10-13-9-6-5-8-12(13)2/h7,10-13H,4-6,8-9H2,1-3H3/b10-7+,14-11+
InChIKeyBPUCAAIUOIAWEP-APBFJCRLSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667943) is (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/C=C/C2CCCCC2C)C(=O)N(C)C1=S.
What is the InChIKey of (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BPUCAAIUOIAWEP-APBFJCRLSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-19-16(21)14(15(20)18(3)17(19)22)11-7-10-13-9-6-5-8-12(13)2/h7,10-13H,4-6,8-9H2,1-3H3/b10-7+,14-11+.
What are the key properties of (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 320.46 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-3-methyl-5-[(E)-3-(2-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).