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

C21H36N2O2S — CID 3032767

IUPAC5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
SMILESC=CCC1(CCCCCCCCCCCCCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C21H36N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)18(24)22-20(26)23-19(21)25/h4H,2-3,5-17H2,1H3,(H2,22,23,24,25,26)
InChIKeyBMEBDWSZIQIMTE-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.17
Rot. Bonds15

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

5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione (PubChem CID 3032767) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
PubChem CID3032767
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
SMILESC=CCC1(CCCCCCCCCCCCCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C21H36N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)18(24)22-20(26)23-19(21)25/h4H,2-3,5-17H2,1H3,(H2,22,23,24,25,26)
InChIKeyBMEBDWSZIQIMTE-UHFFFAOYSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
5,5-dipropyl-2,6-bis(sulfanylidene)-1,3-diazinan-4-one
CID 71675967
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
CID 76974294
sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
CID 173031111
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
5-prop-1-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4011102
5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5475153
CID 131883137
CID 131883137

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione?
The IUPAC name of 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione (CID 3032767) is 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione is C=CCC1(CCCCCCCCCCCCCC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione?
The InChIKey is BMEBDWSZIQIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(16-4-2)18(24)22-20(26)23-19(21)25/h4H,2-3,5-17H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione?
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione has a molecular weight of 380.60 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).