1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione

C13H16N2O3S — CID 22743969

IUPAC1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione
SMILESC=CC(SN1C(=O)CC(=O)NC1=O)C1=CCCCC1
InChIInChI=1S/C13H16N2O3S/c1-2-10(9-6-4-3-5-7-9)19-15-12(17)8-11(16)14-13(15)18/h2,6,10H,1,3-5,7-8H2,(H,14,16,18)
InChIKeyIEQAFBAAESSWBV-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.16
Rot. Bonds4

About 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione

1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione (PubChem CID 22743969) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione
PubChem CID22743969
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione
SMILESC=CC(SN1C(=O)CC(=O)NC1=O)C1=CCCCC1
InChIInChI=1S/C13H16N2O3S/c1-2-10(9-6-4-3-5-7-9)19-15-12(17)8-11(16)14-13(15)18/h2,6,10H,1,3-5,7-8H2,(H,14,16,18)
InChIKeyIEQAFBAAESSWBV-UHFFFAOYSA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione (CID 22743969) is 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione is C=CC(SN1C(=O)CC(=O)NC1=O)C1=CCCCC1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IEQAFBAAESSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-10(9-6-4-3-5-7-9)19-15-12(17)8-11(16)14-13(15)18/h2,6,10H,1,3-5,7-8H2,(H,14,16,18).
What are the key properties of 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione?
1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 280.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexen-1-yl)prop-2-enylsulfanyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 22743969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).