5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H12N2O2S — CID 3033306

IUPAC5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H12N2O2S/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
InChIKeyRNKVNEMTHFCBPD-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.66
Rot. Bonds4

About 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033306) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033306
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC=C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H12N2O2S/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
InChIKeyRNKVNEMTHFCBPD-UHFFFAOYSA-N
XLogP0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033306) is 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CC=C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RNKVNEMTHFCBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15).
What are the key properties of 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 224.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).