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

C12H18N2O2S — CID 3032285

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IUPAC5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKeyXLOMZPUITCYLMJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.52
Rot. Bonds5

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

5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032285) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032285
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKeyXLOMZPUITCYLMJ-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'}

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

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Related Compounds

Talbutal
CID 8275
Secobarbital
CID 5193
Thiopental
CID 3000715
Butalbital
CID 2481
Secobarbital Sodium
CID 14148199
5-(2-Cyclohexen-1-yl)dihydro-5-(2-propen-1-yl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032306
Methallatal
CID 3032288
5-((1R)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 31143
Vinylbital
CID 72135
5-((1S)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30019
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propenyl)-
CID 48522
Dihydro-5-(2-methylpropyl)-5-(2-propen-1-yl)-2-thioxo-4,6(1H,5H)-pyrimidinedione
CID 3032321

Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032285) is 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XLOMZPUITCYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17).
What are the key properties of 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-pentan-2-yl-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-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).