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

C8H11N3O3S — CID 7033513

IUPAC5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCCO
InChIInChI=1S/C8H11N3O3S/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+
InChIKeyZSOSYZCGIHCLGF-RUDMXATFSA-N
MW229.26 g/mol
LogP-1.41
Rot. Bonds4

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

5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7033513) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7033513
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCCO
InChIInChI=1S/C8H11N3O3S/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+
InChIKeyZSOSYZCGIHCLGF-RUDMXATFSA-N
XLogP-1.41
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7033513) is 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/CCCO.
What is the InChIKey of 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZSOSYZCGIHCLGF-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11N3O3S/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4-5,12H,1-3H2,(H2,10,11,13,14,15)/b9-4+.
What are the key properties of 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 229.26 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7033513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).