4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine

C23H44N4S2 — CID 19935555

IUPAC4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCNc1nc(SCCCC)nc(SCCCC)n1
InChIInChI=1S/C23H44N4S2/c1-4-7-10-11-12-13-14-15-16-17-18-24-21-25-22(28-19-8-5-2)27-23(26-21)29-20-9-6-3/h4-20H2,1-3H3,(H,24,25,26,27)
InChIKeyJITQALGKLJTHQD-UHFFFAOYSA-N
MW440.77 g/mol
LogP7.99
Rot. Bonds20

About 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine

4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine (PubChem CID 19935555) has the molecular formula C23H44N4S2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine
PubChem CID19935555
Molecular FormulaC23H44N4S2
Molecular Weight440.77 g/mol
Exact Mass440.30
IUPAC Name4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCNc1nc(SCCCC)nc(SCCCC)n1
InChIInChI=1S/C23H44N4S2/c1-4-7-10-11-12-13-14-15-16-17-18-24-21-25-22(28-19-8-5-2)27-23(26-21)29-20-9-6-3/h4-20H2,1-3H3,(H,24,25,26,27)
InChIKeyJITQALGKLJTHQD-UHFFFAOYSA-N
XLogP7.99
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 57.99
H-Bond Donors ≤ 51
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 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine (CID 19935555) is 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine is CCCCCCCCCCCCNc1nc(SCCCC)nc(SCCCC)n1.
What is the InChIKey of 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine?
The InChIKey is JITQALGKLJTHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4S2/c1-4-7-10-11-12-13-14-15-16-17-18-24-21-25-22(28-19-8-5-2)27-23(26-21)29-20-9-6-3/h4-20H2,1-3H3,(H,24,25,26,27).
What are the key properties of 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine?
4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine has a molecular weight of 440.77 g/mol, XLogP of 7.99, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(butylsulfanyl)-N-dodecyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 19935555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).