2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C17H17N5S — CID 2446017

IUPAC2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccccc2)n1
InChIInChI=1S/C17H17N5S/c1-12-7-5-6-10-14(12)19-17-21-15(20-16(18)22-17)11-23-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,18,19,20,21,22)
InChIKeyDAMLPIVDOPCSSN-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.80
Rot. Bonds5

About 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2446017) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID2446017
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccccc2)n1
InChIInChI=1S/C17H17N5S/c1-12-7-5-6-10-14(12)19-17-21-15(20-16(18)22-17)11-23-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,18,19,20,21,22)
InChIKeyDAMLPIVDOPCSSN-UHFFFAOYSA-N
XLogP3.80
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 2446017) is 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2ccccc2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DAMLPIVDOPCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-12-7-5-6-10-14(12)19-17-21-15(20-16(18)22-17)11-23-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 323.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-(phenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2446017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).