5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H22N2O2S — CID 4091906

IUPAC5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC2CCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H22N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h10-11H,3-9H2,1-2H3
InChIKeyJPGJPDNXCMOIDA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds3

About 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4091906) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4091906
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC2CCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H22N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h10-11H,3-9H2,1-2H3
InChIKeyJPGJPDNXCMOIDA-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.49
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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Related Compounds

1,3-diethyl-2-thioxo-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)dihydropyrimidine-4,6(1H,5H)-dione
CID 21474949
(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667920
1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667936
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667938
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667981
1,3-diethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667995
5-(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 18444161
5-[(E)-3-cyclohexylprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 71510496
5-(3-Cyclohexylprop-2-enylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 78092281
1,3-Diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89192454
(5E)-5-(cyclohex-3-en-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140485884
(5E)-5-(cyclohexylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140486307

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4091906) is 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CC2CCCCC2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JPGJPDNXCMOIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 294.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4091906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).