5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H16N2O2S — CID 3032457

IUPAC5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)
InChIKeyWASVKHBRDYJYHK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.58
Rot. Bonds3

About 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032457) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032457
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)
InChIKeyWASVKHBRDYJYHK-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032457) is 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WASVKHBRDYJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18).
What are the key properties of 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).