1-(didodecylamino)-1,3,5-triazinane-2,4-dithione

C27H54N4S2 — CID 87205847

IUPAC1-(didodecylamino)-1,3,5-triazinane-2,4-dithione
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)N1CNC(=S)NC1=S
InChIInChI=1S/C27H54N4S2/c1-3-5-7-9-11-13-15-17-19-21-23-30(31-25-28-26(32)29-27(31)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3,(H2,28,29,32,33)
InChIKeyMOWLJKNBRPJGJM-UHFFFAOYSA-N
MW498.89 g/mol
LogP8.07
Rot. Bonds23

About 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione

1-(didodecylamino)-1,3,5-triazinane-2,4-dithione (PubChem CID 87205847) has the molecular formula C27H54N4S2 and a molecular weight of 498.89 g/mol. Its IUPAC name is 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione.

Molecular Properties

Compound Name1-(didodecylamino)-1,3,5-triazinane-2,4-dithione
PubChem CID87205847
Molecular FormulaC27H54N4S2
Molecular Weight498.89 g/mol
Exact Mass498.38
IUPAC Name1-(didodecylamino)-1,3,5-triazinane-2,4-dithione
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)N1CNC(=S)NC1=S
InChIInChI=1S/C27H54N4S2/c1-3-5-7-9-11-13-15-17-19-21-23-30(31-25-28-26(32)29-27(31)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3,(H2,28,29,32,33)
InChIKeyMOWLJKNBRPJGJM-UHFFFAOYSA-N
XLogP8.07
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione?
The IUPAC name of 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione (CID 87205847) is 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione.
What is the SMILES notation for 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione?
The canonical SMILES for 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione is CCCCCCCCCCCCN(CCCCCCCCCCCC)N1CNC(=S)NC1=S.
What is the InChIKey of 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione?
The InChIKey is MOWLJKNBRPJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4S2/c1-3-5-7-9-11-13-15-17-19-21-23-30(31-25-28-26(32)29-27(31)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3,(H2,28,29,32,33).
What are the key properties of 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione?
1-(didodecylamino)-1,3,5-triazinane-2,4-dithione has a molecular weight of 498.89 g/mol, XLogP of 8.07, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(didodecylamino)-1,3,5-triazinane-2,4-dithione is sourced from PubChem (CID 87205847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).