5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H8ClN3O2S — CID 3440318

IUPAC5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2S/c11-5-1-3-6(4-2-5)12-7-8(15)13-10(17)14-9(7)16/h1-4,7,12H,(H2,13,14,15,16,17)
InChIKeyOGKNZEBUGIUACC-UHFFFAOYSA-N
MW269.71 g/mol
LogP0.65
Rot. Bonds2

About 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3440318) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3440318
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2S/c11-5-1-3-6(4-2-5)12-7-8(15)13-10(17)14-9(7)16/h1-4,7,12H,(H2,13,14,15,16,17)
InChIKeyOGKNZEBUGIUACC-UHFFFAOYSA-N
XLogP0.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3440318) is 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OGKNZEBUGIUACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-5-1-3-6(4-2-5)12-7-8(15)13-10(17)14-9(7)16/h1-4,7,12H,(H2,13,14,15,16,17).
What are the key properties of 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 269.71 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3440318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).