5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H20N2O2S — CID 3033442

IUPAC5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CC(C)C1(CCC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H20N2O2S/c1-5-9(4)13(7-6-8(2)3)10(16)14-12(18)15-11(13)17/h5,8-9H,1,6-7H2,2-4H3,(H2,14,15,16,17,18)
InChIKeyWWYHKVOUKDDPAH-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.76
Rot. Bonds5

About 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033442) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033442
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CC(C)C1(CCC(C)C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H20N2O2S/c1-5-9(4)13(7-6-8(2)3)10(16)14-12(18)15-11(13)17/h5,8-9H,1,6-7H2,2-4H3,(H2,14,15,16,17,18)
InChIKeyWWYHKVOUKDDPAH-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.76
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-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

CID 131883137
CID 131883137
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
CID 23706636
sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
CID 23716065
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032537
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033438
CID 131883130
CID 131883130

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033442) is 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CC(C)C1(CCC(C)C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WWYHKVOUKDDPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-9(4)13(7-6-8(2)3)10(16)14-12(18)15-11(13)17/h5,8-9H,1,6-7H2,2-4H3,(H2,14,15,16,17,18).
What are the key properties of 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 268.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).