5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione

C5H11N3OS — CID 731344

IUPAC5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
SMILESOCCN1CNC(=S)NC1
InChIInChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)
InChIKeyNATVVRFRJHJKDJ-UHFFFAOYSA-N
MW161.23 g/mol
LogP-1.33
Rot. Bonds2

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

5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione (PubChem CID 731344) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
PubChem CID731344
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Name5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione
SMILESOCCN1CNC(=S)NC1
InChIInChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)
InChIKeyNATVVRFRJHJKDJ-UHFFFAOYSA-N
XLogP-1.33
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-1.33
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 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione (CID 731344) is 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione is OCCN1CNC(=S)NC1.
What is the InChIKey of 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
The InChIKey is NATVVRFRJHJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10).
What are the key properties of 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione?
5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione has a molecular weight of 161.23 g/mol, XLogP of -1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 731344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).