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

C19H18N2O2S — CID 78091953

IUPAC5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC=Cc2ccccc2)C(=O)N(CC=C)C1=S
InChIInChI=1S/C19H18N2O2S/c1-3-13-20-17(22)16(18(23)21(14-4-2)19(20)24)12-8-11-15-9-6-5-7-10-15/h3-12H,1-2,13-14H2
InChIKeyUSMOIQHPSQAFHV-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.95
Rot. Bonds6

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

5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 78091953) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID78091953
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC=Cc2ccccc2)C(=O)N(CC=C)C1=S
InChIInChI=1S/C19H18N2O2S/c1-3-13-20-17(22)16(18(23)21(14-4-2)19(20)24)12-8-11-15-9-6-5-7-10-15/h3-12H,1-2,13-14H2
InChIKeyUSMOIQHPSQAFHV-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 78091953) is 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=CC=Cc2ccccc2)C(=O)N(CC=C)C1=S.
What is the InChIKey of 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is USMOIQHPSQAFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-3-13-20-17(22)16(18(23)21(14-4-2)19(20)24)12-8-11-15-9-6-5-7-10-15/h3-12H,1-2,13-14H2.
What are the key properties of 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cinnamylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 78091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).