2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione

C9H18N4O3S3 — CID 66922951

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione
SMILESOCCN(CCO)CCO.S=c1[nH]c(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H15NO3.C3H3N3S3/c8-4-1-7(2-5-9)3-6-10;7-1-4-2(8)6-3(9)5-1/h8-10H,1-6H2;(H3,4,5,6,7,8,9)
InChIKeyFDQMTAGXHQQJJR-UHFFFAOYSA-N
MW326.47 g/mol
LogP0.12
Rot. Bonds6

About 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione

2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione (PubChem CID 66922951) has the molecular formula C9H18N4O3S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione
PubChem CID66922951
Molecular FormulaC9H18N4O3S3
Molecular Weight326.47 g/mol
Exact Mass326.05
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione
SMILESOCCN(CCO)CCO.S=c1[nH]c(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H15NO3.C3H3N3S3/c8-4-1-7(2-5-9)3-6-10;7-1-4-2(8)6-3(9)5-1/h8-10H,1-6H2;(H3,4,5,6,7,8,9)
InChIKeyFDQMTAGXHQQJJR-UHFFFAOYSA-N
XLogP0.12
TPSA111.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione (CID 66922951) is 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione is OCCN(CCO)CCO.S=c1[nH]c(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione?
The InChIKey is FDQMTAGXHQQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.C3H3N3S3/c8-4-1-7(2-5-9)3-6-10;7-1-4-2(8)6-3(9)5-1/h8-10H,1-6H2;(H3,4,5,6,7,8,9).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione?
2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione has a molecular weight of 326.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;1,3,5-triazinane-2,4,6-trithione is sourced from PubChem (CID 66922951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).