6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C24H22BrN5S — CID 21371631

IUPAC6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C24H22BrN5S/c1-16-6-10-20(11-7-16)26-22-28-23(27-21-12-8-17(2)9-13-21)30-24(29-22)31-15-18-4-3-5-19(25)14-18/h3-14H,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeySABOXEIAGMIOHJ-UHFFFAOYSA-N
MW492.45 g/mol
LogP7.03
Rot. Bonds7

About 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 21371631) has the molecular formula C24H22BrN5S and a molecular weight of 492.45 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID21371631
Molecular FormulaC24H22BrN5S
Molecular Weight492.45 g/mol
Exact Mass491.08
IUPAC Name6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C24H22BrN5S/c1-16-6-10-20(11-7-16)26-22-28-23(27-21-12-8-17(2)9-13-21)30-24(29-22)31-15-18-4-3-5-19(25)14-18/h3-14H,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeySABOXEIAGMIOHJ-UHFFFAOYSA-N
XLogP7.03
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 21371631) is 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCc3cccc(Br)c3)n2)cc1.
What is the InChIKey of 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SABOXEIAGMIOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5S/c1-16-6-10-20(11-7-16)26-22-28-23(27-21-12-8-17(2)9-13-21)30-24(29-22)31-15-18-4-3-5-19(25)14-18/h3-14H,15H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 492.45 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methylsulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21371631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).