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

C7H8N2O2S — CID 20614772

IUPAC1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C7H8N2O2S/c1-4-5(10)8(2)7(12)9(3)6(4)11/h1H2,2-3H3
InChIKeyYTWWUNOPHMMSKC-UHFFFAOYSA-N
MW184.22 g/mol
LogP-0.24
Rot. Bonds

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

1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 20614772) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID20614772
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C7H8N2O2S/c1-4-5(10)8(2)7(12)9(3)6(4)11/h1H2,2-3H3
InChIKeyYTWWUNOPHMMSKC-UHFFFAOYSA-N
XLogP-0.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.24
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 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 20614772) is 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is C=C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YTWWUNOPHMMSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4-5(10)8(2)7(12)9(3)6(4)11/h1H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 184.22 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 20614772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).