(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C17H18N2O3S — CID 882221

IUPAC(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-15-14(11-13-7-4-10-23-13)16(21)19(17(22)18-15)9-8-12-5-2-1-3-6-12/h4-5,7,10-11H,1-3,6,8-9H2,(H,18,20,22)/b14-11-
InChIKeyZRBPFRLPQKSRGL-KAMYIIQDSA-N
MW330.41 g/mol
LogP3.10
Rot. Bonds4

About (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 882221) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID882221
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-15-14(11-13-7-4-10-23-13)16(21)19(17(22)18-15)9-8-12-5-2-1-3-6-12/h4-5,7,10-11H,1-3,6,8-9H2,(H,18,20,22)/b14-11-
InChIKeyZRBPFRLPQKSRGL-KAMYIIQDSA-N
XLogP3.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Cyclohex-1-enyl-ethyl)-5-[1-thiophen-2-yl-meth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1911817
1-Thiophen-2-ylmethyl-pyrimidine-2,4,6-trione
CID 650254
(E)-1-(4-fluorophenethyl)-5-((5-methylthiophen-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1319707
(5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1901377
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5418979
Mls002695339
CID 262395
1,3-Diethyl-5-(5-methyl-thiophen-2-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 917172
1-[2-(4-fluorophenyl)ethyl]-5-[(5-methyl-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1319709
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5415620
1-[2-(4-Fluorophenyl)ethyl]-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 52937863
1-(2-Phenylethyl)-3-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 52937768
(5Z)-1-ethyl-3-prop-2-enyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145950157

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 882221) is (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1.
What is the InChIKey of (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRBPFRLPQKSRGL-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15-14(11-13-7-4-10-23-13)16(21)19(17(22)18-15)9-8-12-5-2-1-3-6-12/h4-5,7,10-11H,1-3,6,8-9H2,(H,18,20,22)/b14-11-.
What are the key properties of (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 330.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 882221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).