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

C11H12N2O2S — CID 54002128

IUPAC5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=C)C(=O)N(CC=C)C1=S
InChIInChI=1S/C11H12N2O2S/c1-4-6-12-9(14)8(3)10(15)13(7-5-2)11(12)16/h4-5H,1-3,6-7H2
InChIKeyKMIFXCQHYAWILY-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.87
Rot. Bonds4

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

5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 54002128) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID54002128
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=C)C(=O)N(CC=C)C1=S
InChIInChI=1S/C11H12N2O2S/c1-4-6-12-9(14)8(3)10(15)13(7-5-2)11(12)16/h4-5H,1-3,6-7H2
InChIKeyKMIFXCQHYAWILY-UHFFFAOYSA-N
XLogP0.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.87
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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Related Compounds

5-[(2E,4E)-5-(diethylamino)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101705608
5-Methylidene-1,3-bis(prop-2-enyl)-1,3-diazinane-2,4-dione
CID 10560208
1,3-Diethyl-5-prop-2-enylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15799910
1,3-Dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20614772
1-Methyl-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21534885
5-(Dimethylaminomethylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21554964
1,3-Diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22956742
1,3-Diethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 23558161
5-Ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 23562261
5-Methylidene-1,3-dipropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 23579858
1,3-Dibutyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 53655787
5-Methylidene-1,3-dipentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 53890022

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 54002128) is 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=C)C(=O)N(CC=C)C1=S.
What is the InChIKey of 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KMIFXCQHYAWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-4-6-12-9(14)8(3)10(15)13(7-5-2)11(12)16/h4-5H,1-3,6-7H2.
What are the key properties of 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 236.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 54002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).