5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H18N2O2S — CID 88517886

IUPAC5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(C(C)CCC)C(=O)NC1=S
InChIInChI=1S/C12H18N2O2S/c1-4-6-8(3)9-10(15)13-12(17)14(7-5-2)11(9)16/h5,8-9H,2,4,6-7H2,1,3H3,(H,13,15,17)
InChIKeyBWMNOJAQVGFHDH-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.47
Rot. Bonds5

About 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 88517886) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID88517886
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(C(C)CCC)C(=O)NC1=S
InChIInChI=1S/C12H18N2O2S/c1-4-6-8(3)9-10(15)13-12(17)14(7-5-2)11(9)16/h5,8-9H,2,4,6-7H2,1,3H3,(H,13,15,17)
InChIKeyBWMNOJAQVGFHDH-UHFFFAOYSA-N
XLogP1.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.47
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-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 88517886) is 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(C(C)CCC)C(=O)NC1=S.
What is the InChIKey of 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BWMNOJAQVGFHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-6-8(3)9-10(15)13-12(17)14(7-5-2)11(9)16/h5,8-9H,2,4,6-7H2,1,3H3,(H,13,15,17).
What are the key properties of 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 88517886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).