3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine

C17H16FN3S — CID 3920694

IUPAC3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C17H16FN3S/c18-15-8-6-14(7-9-15)12-16-20-17(22-21-16)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20,21)
InChIKeyFBZRGIOXWWTAIO-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.92
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine

3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 3920694) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
PubChem CID3920694
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C17H16FN3S/c18-15-8-6-14(7-9-15)12-16-20-17(22-21-16)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20,21)
InChIKeyFBZRGIOXWWTAIO-UHFFFAOYSA-N
XLogP3.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine (CID 3920694) is 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine is Fc1ccc(Cc2nsc(NCCc3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FBZRGIOXWWTAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-15-8-6-14(7-9-15)12-16-20-17(22-21-16)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20,21).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine?
3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 313.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3920694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).