5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C8H10N2O2S — CID 23562261

IUPAC5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C8H10N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h4H,1-3H3
InChIKeyCNTKITAQYFJQEU-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.15
Rot. Bonds

About 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 23562261) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID23562261
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C8H10N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h4H,1-3H3
InChIKeyCNTKITAQYFJQEU-UHFFFAOYSA-N
XLogP0.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.15
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': '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-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 23562261) is 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC=C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CNTKITAQYFJQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h4H,1-3H3.
What are the key properties of 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 198.25 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 23562261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).