6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine

C13H16FN5S — CID 21340376

IUPAC6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NSC(C)c2ccccc2)n1
InChIInChI=1S/C13H16FN5S/c1-8(14)11-16-12(15)18-13(17-11)19-20-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19)
InChIKeyWTVYAJKETNXKSY-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.31
Rot. Bonds5

About 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine

6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine (PubChem CID 21340376) has the molecular formula C13H16FN5S and a molecular weight of 293.37 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
PubChem CID21340376
Molecular FormulaC13H16FN5S
Molecular Weight293.37 g/mol
Exact Mass293.11
IUPAC Name6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NSC(C)c2ccccc2)n1
InChIInChI=1S/C13H16FN5S/c1-8(14)11-16-12(15)18-13(17-11)19-20-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19)
InChIKeyWTVYAJKETNXKSY-UHFFFAOYSA-N
XLogP3.31
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine (CID 21340376) is 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine is CC(F)c1nc(N)nc(NSC(C)c2ccccc2)n1.
What is the InChIKey of 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WTVYAJKETNXKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5S/c1-8(14)11-16-12(15)18-13(17-11)19-20-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H3,15,16,17,18,19).
What are the key properties of 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 293.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).