2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

C4H5ClN2O2S — CID 156579793

IUPAC2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCl.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.ClH/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);1H
InChIKeyAVLRQXZWSDQXHE-UHFFFAOYSA-N
MW180.62 g/mol
LogP-0.67
Rot. Bonds

About 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (PubChem CID 156579793) has the molecular formula C4H5ClN2O2S and a molecular weight of 180.62 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.

Molecular Properties

Compound Name2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
PubChem CID156579793
Molecular FormulaC4H5ClN2O2S
Molecular Weight180.62 g/mol
Exact Mass179.98
IUPAC Name2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCl.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.ClH/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);1H
InChIKeyAVLRQXZWSDQXHE-UHFFFAOYSA-N
XLogP-0.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.62
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
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 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The IUPAC name of 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (CID 156579793) is 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.
What is the SMILES notation for 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The canonical SMILES for 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is Cl.O=C1CC(=O)NC(=S)N1.
What is the InChIKey of 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The InChIKey is AVLRQXZWSDQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.ClH/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);1H.
What are the key properties of 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride has a molecular weight of 180.62 g/mol, XLogP of -0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is sourced from PubChem (CID 156579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).