4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H16FN5S — CID 80883544

IUPAC4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Sc2ccc(F)cc2)nc(N(C)C)n1
InChIInChI=1S/C13H16FN5S/c1-4-15-11-16-12(19(2)3)18-13(17-11)20-10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyYLQWXFTXFUBSAM-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.66
Rot. Bonds5

About 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 80883544) has the molecular formula C13H16FN5S and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID80883544
Molecular FormulaC13H16FN5S
Molecular Weight293.37 g/mol
Exact Mass293.11
IUPAC Name4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Sc2ccc(F)cc2)nc(N(C)C)n1
InChIInChI=1S/C13H16FN5S/c1-4-15-11-16-12(19(2)3)18-13(17-11)20-10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyYLQWXFTXFUBSAM-UHFFFAOYSA-N
XLogP2.66
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 80883544) is 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(Sc2ccc(F)cc2)nc(N(C)C)n1.
What is the InChIKey of 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is YLQWXFTXFUBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5S/c1-4-15-11-16-12(19(2)3)18-13(17-11)20-10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3,(H,15,16,17,18).
What are the key properties of 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 293.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-(4-fluorophenyl)sulfanyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80883544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).