N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine

C29H40N4S2 — CID 635697

IUPACN,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine
SMILESCCCCCCN(CCCCCC)c1nc(Sc2ccc(C)cc2)nc(Sc2ccc(C)cc2)n1
InChIInChI=1S/C29H40N4S2/c1-5-7-9-11-21-33(22-12-10-8-6-2)27-30-28(34-25-17-13-23(3)14-18-25)32-29(31-27)35-26-19-15-24(4)16-20-26/h13-20H,5-12,21-22H2,1-4H3
InChIKeyLNGWMRUTAQRMOC-UHFFFAOYSA-N
MW508.80 g/mol
LogP8.76
Rot. Bonds15

About N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine

N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine (PubChem CID 635697) has the molecular formula C29H40N4S2 and a molecular weight of 508.80 g/mol. Its IUPAC name is N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine
PubChem CID635697
Molecular FormulaC29H40N4S2
Molecular Weight508.80 g/mol
Exact Mass508.27
IUPAC NameN,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine
SMILESCCCCCCN(CCCCCC)c1nc(Sc2ccc(C)cc2)nc(Sc2ccc(C)cc2)n1
InChIInChI=1S/C29H40N4S2/c1-5-7-9-11-21-33(22-12-10-8-6-2)27-30-28(34-25-17-13-23(3)14-18-25)32-29(31-27)35-26-19-15-24(4)16-20-26/h13-20H,5-12,21-22H2,1-4H3
InChIKeyLNGWMRUTAQRMOC-UHFFFAOYSA-N
XLogP8.76
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 58.76
H-Bond Donors ≤ 50
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 N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine?
The IUPAC name of N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine (CID 635697) is N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine is CCCCCCN(CCCCCC)c1nc(Sc2ccc(C)cc2)nc(Sc2ccc(C)cc2)n1.
What is the InChIKey of N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine?
The InChIKey is LNGWMRUTAQRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4S2/c1-5-7-9-11-21-33(22-12-10-8-6-2)27-30-28(34-25-17-13-23(3)14-18-25)32-29(31-27)35-26-19-15-24(4)16-20-26/h13-20H,5-12,21-22H2,1-4H3.
What are the key properties of N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine?
N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine has a molecular weight of 508.80 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4,6-bis[(4-methylphenyl)sulfanyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 635697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).