4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione

C9H19N3OS — CID 20632641

IUPAC4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
SMILESCCC1NC(=S)NC(CC)N1CCO
InChIInChI=1S/C9H19N3OS/c1-3-7-10-9(14)11-8(4-2)12(7)5-6-13/h7-8,13H,3-6H2,1-2H3,(H2,10,11,14)
InChIKeyBXOFZAGDJKSYDC-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.23
Rot. Bonds4

About 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione

4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione (PubChem CID 20632641) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
PubChem CID20632641
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
SMILESCCC1NC(=S)NC(CC)N1CCO
InChIInChI=1S/C9H19N3OS/c1-3-7-10-9(14)11-8(4-2)12(7)5-6-13/h7-8,13H,3-6H2,1-2H3,(H2,10,11,14)
InChIKeyBXOFZAGDJKSYDC-UHFFFAOYSA-N
XLogP0.23
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.23
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 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione (CID 20632641) is 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione is CCC1NC(=S)NC(CC)N1CCO.
What is the InChIKey of 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The InChIKey is BXOFZAGDJKSYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-7-10-9(14)11-8(4-2)12(7)5-6-13/h7-8,13H,3-6H2,1-2H3,(H2,10,11,14).
What are the key properties of 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione has a molecular weight of 217.34 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).