2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine

C22H43N5S — CID 19935559

IUPAC2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCCCCCCC)nc(SCCC)n1
InChIInChI=1S/C22H43N5S/c1-4-7-9-11-13-15-17-23-20-25-21(27-22(26-20)28-19-6-3)24-18-16-14-12-10-8-5-2/h4-19H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyBRHDTRXHZFORCW-UHFFFAOYSA-N
MW409.69 g/mol
LogP6.92
Rot. Bonds19

About 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine

2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 19935559) has the molecular formula C22H43N5S and a molecular weight of 409.69 g/mol. Its IUPAC name is 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID19935559
Molecular FormulaC22H43N5S
Molecular Weight409.69 g/mol
Exact Mass409.32
IUPAC Name2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCCCCCCC)nc(SCCC)n1
InChIInChI=1S/C22H43N5S/c1-4-7-9-11-13-15-17-23-20-25-21(27-22(26-20)28-19-6-3)24-18-16-14-12-10-8-5-2/h4-19H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyBRHDTRXHZFORCW-UHFFFAOYSA-N
XLogP6.92
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.69
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine (CID 19935559) is 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(NCCCCCCCC)nc(SCCC)n1.
What is the InChIKey of 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BRHDTRXHZFORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5S/c1-4-7-9-11-13-15-17-23-20-25-21(27-22(26-20)28-19-6-3)24-18-16-14-12-10-8-5-2/h4-19H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 409.69 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dioctyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19935559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).