5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H18N2O2S — CID 4009292

IUPAC5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=CCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyJDGJWGURJRBZGO-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.52
Rot. Bonds4

About 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4009292) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4009292
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=CCC1(CC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyJDGJWGURJRBZGO-UHFFFAOYSA-N
XLogP1.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5475153
4-but-2-enyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259370
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
CID 173031111
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095
5-[(E)-but-1-enyl]-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6434959
4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67260413
5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 17336
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
2-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]acetic acid
CID 10728842
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4009292) is 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC=CCC1(CC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JDGJWGURJRBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).