5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione

C10H22N4OS+2 — CID 6987895

IUPAC5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](CCC[NH+]2CCOCC2)CN1
InChIInChI=1S/C10H20N4OS/c16-10-11-8-14(9-12-10)3-1-2-13-4-6-15-7-5-13/h1-9H2,(H2,11,12,16)/p+2
InChIKeyOKEDFZRXTVAZCU-UHFFFAOYSA-P
MW246.38 g/mol
LogP-3.43
Rot. Bonds4

About 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione

5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 6987895) has the molecular formula C10H22N4OS+2 and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID6987895
Molecular FormulaC10H22N4OS+2
Molecular Weight246.38 g/mol
Exact Mass246.15
IUPAC Name5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](CCC[NH+]2CCOCC2)CN1
InChIInChI=1S/C10H20N4OS/c16-10-11-8-14(9-12-10)3-1-2-13-4-6-15-7-5-13/h1-9H2,(H2,11,12,16)/p+2
InChIKeyOKEDFZRXTVAZCU-UHFFFAOYSA-P
XLogP-3.43
TPSA42.17 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione with MolForge

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Launch Full Analysis

Related Compounds

4-butylmorpholin-4-ium
CID 18931037
3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate
CID 7016148
4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride
CID 110175239
10-morpholin-4-ium-4-yldecan-1-ol iodide
CID 89438909
[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
CID 6956600
4-[3-(3-chlorophenoxy)propyl]morpholin-4-ium chloride
CID 110175302
acetonitrile;4-butylmorpholin-4-ium
CID 86752402
4-[2-(2-morpholin-4-ium-4-ylethylsulfinyl)ethyl]morpholin-4-ium dichloride
CID 110175298
2-morpholin-4-ium-4-ylethanol iodide
CID 89439326
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione
CID 3123181
4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol
CID 2305947

Frequently Asked Questions

What is the IUPAC name of 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione (CID 6987895) is 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione is S=C1NC[NH+](CCC[NH+]2CCOCC2)CN1.
What is the InChIKey of 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is OKEDFZRXTVAZCU-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H20N4OS/c16-10-11-8-14(9-12-10)3-1-2-13-4-6-15-7-5-13/h1-9H2,(H2,11,12,16)/p+2.
What are the key properties of 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione?
5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 246.38 g/mol, XLogP of -3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ium-4-ylpropyl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 6987895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).