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

C12H18N2O2S — CID 10538896

IUPAC5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CCC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyFHYFBQQTDKGDOF-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.52
Rot. Bonds5

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

5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 10538896) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID10538896
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CCC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyFHYFBQQTDKGDOF-UHFFFAOYSA-N
XLogP1.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.52
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-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 10538896) is 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CCC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FHYFBQQTDKGDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17).
What are the key properties of 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 10538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).