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

C16H13F2N5S — CID 7603048

IUPAC6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ccc(F)c(F)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H13F2N5S/c17-12-7-6-11(8-13(12)18)24-9-14-21-15(19)23-16(22-14)20-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeyXYYQGNJODDVZAH-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.77
Rot. Bonds5

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

6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 7603048) has the molecular formula C16H13F2N5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID7603048
Molecular FormulaC16H13F2N5S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ccc(F)c(F)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H13F2N5S/c17-12-7-6-11(8-13(12)18)24-9-14-21-15(19)23-16(22-14)20-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeyXYYQGNJODDVZAH-UHFFFAOYSA-N
XLogP3.77
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 7603048) is 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2ccc(F)c(F)c2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XYYQGNJODDVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5S/c17-12-7-6-11(8-13(12)18)24-9-14-21-15(19)23-16(22-14)20-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23).
What are the key properties of 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 345.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7603048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).