5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione

C11H20N3S+ — CID 4746944

IUPAC5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](CCC2=CCCCC2)CN1
InChIInChI=1S/C11H19N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,12,13,15)/p+1
InChIKeyNFWGLEBFPRDUKI-UHFFFAOYSA-O
MW226.37 g/mol
LogP0.15
Rot. Bonds3

About 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione

5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione (PubChem CID 4746944) has the molecular formula C11H20N3S+ and a molecular weight of 226.37 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione
PubChem CID4746944
Molecular FormulaC11H20N3S+
Molecular Weight226.37 g/mol
Exact Mass226.14
IUPAC Name5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione
SMILESS=C1NC[NH+](CCC2=CCCCC2)CN1
InChIInChI=1S/C11H19N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,12,13,15)/p+1
InChIKeyNFWGLEBFPRDUKI-UHFFFAOYSA-O
XLogP0.15
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione (CID 4746944) is 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione is S=C1NC[NH+](CCC2=CCCCC2)CN1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is NFWGLEBFPRDUKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,12,13,15)/p+1.
What are the key properties of 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione?
5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 226.37 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethyl]-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 4746944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).