6-(octylamino)-1H-1,3,5-triazine-2,4-dithione

C11H20N4S2 — CID 14345025

IUPAC6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C11H20N4S2/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9/h2-8H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyNWCHUAYSAZGBLG-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.97
Rot. Bonds8

About 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione

6-(octylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 14345025) has the molecular formula C11H20N4S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID14345025
Molecular FormulaC11H20N4S2
Molecular Weight272.44 g/mol
Exact Mass272.11
IUPAC Name6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C11H20N4S2/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9/h2-8H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyNWCHUAYSAZGBLG-UHFFFAOYSA-N
XLogP3.97
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione 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 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione (CID 14345025) is 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione is CCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is NWCHUAYSAZGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9/h2-8H2,1H3,(H3,12,13,14,15,16,17).
What are the key properties of 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(octylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 272.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 14345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).