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

C15H21N3O2S — CID 140667930

IUPAC5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)C1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H21N3O2S/c1-18(2)12-9-4-3-6-10(12)7-5-8-11-13(19)16-15(21)17-14(11)20/h5,7-8,10,12H,3-4,6,9H2,1-2H3,(H2,16,17,19,20,21)/b7-5+
InChIKeyJQQNFIBNLNYTPD-FNORWQNLSA-N
MW307.42 g/mol
LogP1.12
Rot. Bonds3

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

5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667930) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667930
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)C1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H21N3O2S/c1-18(2)12-9-4-3-6-10(12)7-5-8-11-13(19)16-15(21)17-14(11)20/h5,7-8,10,12H,3-4,6,9H2,1-2H3,(H2,16,17,19,20,21)/b7-5+
InChIKeyJQQNFIBNLNYTPD-FNORWQNLSA-N
XLogP1.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.12
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'}

Analyze 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667930) is 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)C1CCCCC1/C=C/C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JQQNFIBNLNYTPD-FNORWQNLSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-18(2)12-9-4-3-6-10(12)7-5-8-11-13(19)16-15(21)17-14(11)20/h5,7-8,10,12H,3-4,6,9H2,1-2H3,(H2,16,17,19,20,21)/b7-5+.
What are the key properties of 5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 307.42 g/mol, XLogP of 1.12, 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-(dimethylamino)cyclohexyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).