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

C8H12N2O2S — CID 87951084

IUPAC5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C8H12N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3
InChIKeyXTDRTOCVQBVODO-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.23
Rot. Bonds1

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

5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 87951084) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID87951084
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C8H12N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3
InChIKeyXTDRTOCVQBVODO-UHFFFAOYSA-N
XLogP0.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 87951084) is 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XTDRTOCVQBVODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-5-6(11)9(2)8(13)10(3)7(5)12/h5H,4H2,1-3H3.
What are the key properties of 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 200.26 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 87951084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).