6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine

C21H41N5S — CID 19935565

IUPAC6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCSc1nc(N)nc(NCCCCCCCC)n1
InChIInChI=1S/C21H41N5S/c1-3-5-7-9-11-12-14-16-18-27-21-25-19(22)24-20(26-21)23-17-15-13-10-8-6-4-2/h3-18H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyWKSAVKBBBSIALV-UHFFFAOYSA-N
MW395.66 g/mol
LogP6.46
Rot. Bonds18

About 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine

6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine (PubChem CID 19935565) has the molecular formula C21H41N5S and a molecular weight of 395.66 g/mol. Its IUPAC name is 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine
PubChem CID19935565
Molecular FormulaC21H41N5S
Molecular Weight395.66 g/mol
Exact Mass395.31
IUPAC Name6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCSc1nc(N)nc(NCCCCCCCC)n1
InChIInChI=1S/C21H41N5S/c1-3-5-7-9-11-12-14-16-18-27-21-25-19(22)24-20(26-21)23-17-15-13-10-8-6-4-2/h3-18H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyWKSAVKBBBSIALV-UHFFFAOYSA-N
XLogP6.46
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 56.46
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 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine (CID 19935565) is 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine is CCCCCCCCCCSc1nc(N)nc(NCCCCCCCC)n1.
What is the InChIKey of 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WKSAVKBBBSIALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5S/c1-3-5-7-9-11-12-14-16-18-27-21-25-19(22)24-20(26-21)23-17-15-13-10-8-6-4-2/h3-18H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine?
6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine has a molecular weight of 395.66 g/mol, XLogP of 6.46, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decylsulfanyl-2-N-octyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19935565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).