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

C10H7ClN2O2S — CID 3032850

IUPAC1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2ccc(Cl)cc2)C(=S)N1
InChIInChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
InChIKeyJAGXXLFWASGHBY-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.48
Rot. Bonds1

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

1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032850) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032850
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2ccc(Cl)cc2)C(=S)N1
InChIInChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
InChIKeyJAGXXLFWASGHBY-UHFFFAOYSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.48
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-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032850) is 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(c2ccc(Cl)cc2)C(=S)N1.
What is the InChIKey of 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JAGXXLFWASGHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16).
What are the key properties of 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.70 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).