1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H6Cl2N2O2S — CID 880395

IUPAC1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccc(Cl)c2Cl)C(=S)N1
InChIInChI=1S/C10H6Cl2N2O2S/c11-5-2-1-3-6(9(5)12)14-8(16)4-7(15)13-10(14)17/h1-3H,4H2,(H,13,15,17)
InChIKeyIRBBGYUPHOZQPR-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.13
Rot. Bonds1

About 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 880395) has the molecular formula C10H6Cl2N2O2S and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID880395
Molecular FormulaC10H6Cl2N2O2S
Molecular Weight289.14 g/mol
Exact Mass287.95
IUPAC Name1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccc(Cl)c2Cl)C(=S)N1
InChIInChI=1S/C10H6Cl2N2O2S/c11-5-2-1-3-6(9(5)12)14-8(16)4-7(15)13-10(14)17/h1-3H,4H2,(H,13,15,17)
InChIKeyIRBBGYUPHOZQPR-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 880395) is 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(c2cccc(Cl)c2Cl)C(=S)N1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IRBBGYUPHOZQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2S/c11-5-2-1-3-6(9(5)12)14-8(16)4-7(15)13-10(14)17/h1-3H,4H2,(H,13,15,17).
What are the key properties of 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 289.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 880395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).