6-sulfanylidene-1,3-diazinane-4-carboxylic acid

C5H8N2O2S — CID 74652485

IUPAC6-sulfanylidene-1,3-diazinane-4-carboxylic acid
SMILESO=C(O)C1CC(=S)NCN1
InChIInChI=1S/C5H8N2O2S/c8-5(9)3-1-4(10)7-2-6-3/h3,6H,1-2H2,(H,7,10)(H,8,9)
InChIKeyWVZHMOPVYBNDCF-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.69
Rot. Bonds1

About 6-sulfanylidene-1,3-diazinane-4-carboxylic acid

6-sulfanylidene-1,3-diazinane-4-carboxylic acid (PubChem CID 74652485) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 6-sulfanylidene-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name6-sulfanylidene-1,3-diazinane-4-carboxylic acid
PubChem CID74652485
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name6-sulfanylidene-1,3-diazinane-4-carboxylic acid
SMILESO=C(O)C1CC(=S)NCN1
InChIInChI=1S/C5H8N2O2S/c8-5(9)3-1-4(10)7-2-6-3/h3,6H,1-2H2,(H,7,10)(H,8,9)
InChIKeyWVZHMOPVYBNDCF-UHFFFAOYSA-N
XLogP-0.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-1,3-diazinane-4-carboxylic acid?
The IUPAC name of 6-sulfanylidene-1,3-diazinane-4-carboxylic acid (CID 74652485) is 6-sulfanylidene-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for 6-sulfanylidene-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for 6-sulfanylidene-1,3-diazinane-4-carboxylic acid is O=C(O)C1CC(=S)NCN1.
What is the InChIKey of 6-sulfanylidene-1,3-diazinane-4-carboxylic acid?
The InChIKey is WVZHMOPVYBNDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c8-5(9)3-1-4(10)7-2-6-3/h3,6H,1-2H2,(H,7,10)(H,8,9).
What are the key properties of 6-sulfanylidene-1,3-diazinane-4-carboxylic acid?
6-sulfanylidene-1,3-diazinane-4-carboxylic acid has a molecular weight of 160.20 g/mol, XLogP of -0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 74652485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).