5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H22N2O2S — CID 3033359

IUPAC5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CCC(C)C)C(=O)NC1=S
InChIInChI=1S/C14H22N2O2S/c1-5-9-16-12(18)14(6-2,8-7-10(3)4)11(17)15-13(16)19/h5,10H,1,6-9H2,2-4H3,(H,15,17,19)
InChIKeyGJPOZHJTDBLWQV-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.25
Rot. Bonds6

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

5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033359) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033359
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CCC(C)C)C(=O)NC1=S
InChIInChI=1S/C14H22N2O2S/c1-5-9-16-12(18)14(6-2,8-7-10(3)4)11(17)15-13(16)19/h5,10H,1,6-9H2,2-4H3,(H,15,17,19)
InChIKeyGJPOZHJTDBLWQV-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033359) is 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(CC)(CCC(C)C)C(=O)NC1=S.
What is the InChIKey of 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GJPOZHJTDBLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-5-9-16-12(18)14(6-2,8-7-10(3)4)11(17)15-13(16)19/h5,10H,1,6-9H2,2-4H3,(H,15,17,19).
What are the key properties of 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 282.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).