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

C16H14FN5S — CID 7593863

IUPAC6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ccc(F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H14FN5S/c17-11-6-8-13(9-7-11)23-10-14-20-15(18)22-16(21-14)19-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21,22)
InChIKeyQAHIIMQREJXBCZ-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.63
Rot. Bonds5

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

6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 7593863) has the molecular formula C16H14FN5S and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID7593863
Molecular FormulaC16H14FN5S
Molecular Weight327.39 g/mol
Exact Mass327.10
IUPAC Name6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ccc(F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H14FN5S/c17-11-6-8-13(9-7-11)23-10-14-20-15(18)22-16(21-14)19-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21,22)
InChIKeyQAHIIMQREJXBCZ-UHFFFAOYSA-N
XLogP3.63
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.63
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-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 7593863) is 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2ccc(F)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is QAHIIMQREJXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5S/c17-11-6-8-13(9-7-11)23-10-14-20-15(18)22-16(21-14)19-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21,22).
What are the key properties of 6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(4-fluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 327.39 g/mol, XLogP of 3.63, 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-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7593863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).