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

C19H36N4S2 — CID 14345026

IUPAC6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCN(CCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)17-20-18(24)22-19(25)21-17/h3-16H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyLSUTWYCHRRMCHB-UHFFFAOYSA-N
MW384.66 g/mol
LogP6.72
Rot. Bonds15

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

6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 14345026) has the molecular formula C19H36N4S2 and a molecular weight of 384.66 g/mol. Its IUPAC name is 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID14345026
Molecular FormulaC19H36N4S2
Molecular Weight384.66 g/mol
Exact Mass384.24
IUPAC Name6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCN(CCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)17-20-18(24)22-19(25)21-17/h3-16H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyLSUTWYCHRRMCHB-UHFFFAOYSA-N
XLogP6.72
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione (CID 14345026) is 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione is CCCCCCCCN(CCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is LSUTWYCHRRMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)17-20-18(24)22-19(25)21-17/h3-16H2,1-2H3,(H2,20,21,22,24,25).
What are the key properties of 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 384.66 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dioctylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 14345026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).