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

C23H44N4S2 — CID 21276561

IUPAC6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C23H44N4S2/c1-3-5-7-9-11-13-15-17-19-27(21-24-22(28)26-23(29)25-21)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,24,25,26,28,29)
InChIKeyZKVQTIPBVGCBHM-UHFFFAOYSA-N
MW440.77 g/mol
LogP8.28
Rot. Bonds19

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

6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 21276561) has the molecular formula C23H44N4S2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID21276561
Molecular FormulaC23H44N4S2
Molecular Weight440.77 g/mol
Exact Mass440.30
IUPAC Name6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCCCN(CCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C23H44N4S2/c1-3-5-7-9-11-13-15-17-19-27(21-24-22(28)26-23(29)25-21)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,24,25,26,28,29)
InChIKeyZKVQTIPBVGCBHM-UHFFFAOYSA-N
XLogP8.28
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 58.28
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-(didecylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione (CID 21276561) is 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione is CCCCCCCCCCN(CCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is ZKVQTIPBVGCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4S2/c1-3-5-7-9-11-13-15-17-19-27(21-24-22(28)26-23(29)25-21)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H2,24,25,26,28,29).
What are the key properties of 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 440.77 g/mol, XLogP of 8.28, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(didecylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 21276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).