6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C17H16FN5S — CID 2446031

IUPAC6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN5S/c1-11-4-2-3-5-14(11)20-17-22-15(21-16(19)23-17)10-24-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyAAFATYSWBYJIIM-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.94
Rot. Bonds5

About 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2446031) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2446031
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN5S/c1-11-4-2-3-5-14(11)20-17-22-15(21-16(19)23-17)10-24-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyAAFATYSWBYJIIM-UHFFFAOYSA-N
XLogP3.94
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 2446031) is 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AAFATYSWBYJIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-11-4-2-3-5-14(11)20-17-22-15(21-16(19)23-17)10-24-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 341.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2446031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).