4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine

C19H36N4S2 — CID 54391732

IUPAC4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine
SMILESCCCCCCCCSc1nc(N)nc(SCCCCCCCC)n1
InChIInChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,20,21,22,23)
InChIKeyVPQGDUSWZDSVLY-UHFFFAOYSA-N
MW384.66 g/mol
LogP6.36
Rot. Bonds16

About 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine

4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine (PubChem CID 54391732) has the molecular formula C19H36N4S2 and a molecular weight of 384.66 g/mol. Its IUPAC name is 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine
PubChem CID54391732
Molecular FormulaC19H36N4S2
Molecular Weight384.66 g/mol
Exact Mass384.24
IUPAC Name4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine
SMILESCCCCCCCCSc1nc(N)nc(SCCCCCCCC)n1
InChIInChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,20,21,22,23)
InChIKeyVPQGDUSWZDSVLY-UHFFFAOYSA-N
XLogP6.36
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine (CID 54391732) is 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine is CCCCCCCCSc1nc(N)nc(SCCCCCCCC)n1.
What is the InChIKey of 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine?
The InChIKey is VPQGDUSWZDSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4S2/c1-3-5-7-9-11-13-15-24-18-21-17(20)22-19(23-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine?
4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine has a molecular weight of 384.66 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(octylsulfanyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 54391732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).