[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine

C16H14FN3S — CID 81480566

IUPAC[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
SMILESCc1cccc(-c2nnc(C(N)c3ccccc3)s2)c1F
InChIInChI=1S/C16H14FN3S/c1-10-6-5-9-12(13(10)17)15-19-20-16(21-15)14(18)11-7-3-2-4-8-11/h2-9,14H,18H2,1H3
InChIKeyFVPIXFKBOFPIRI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.70
Rot. Bonds3

About [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine

[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine (PubChem CID 81480566) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
PubChem CID81480566
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
SMILESCc1cccc(-c2nnc(C(N)c3ccccc3)s2)c1F
InChIInChI=1S/C16H14FN3S/c1-10-6-5-9-12(13(10)17)15-19-20-16(21-15)14(18)11-7-3-2-4-8-11/h2-9,14H,18H2,1H3
InChIKeyFVPIXFKBOFPIRI-UHFFFAOYSA-N
XLogP3.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The IUPAC name of [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine (CID 81480566) is [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine.
What is the SMILES notation for [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The canonical SMILES for [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine is Cc1cccc(-c2nnc(C(N)c3ccccc3)s2)c1F.
What is the InChIKey of [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
The InChIKey is FVPIXFKBOFPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-10-6-5-9-12(13(10)17)15-19-20-16(21-15)14(18)11-7-3-2-4-8-11/h2-9,14H,18H2,1H3.
What are the key properties of [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine?
[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine has a molecular weight of 299.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine is sourced from PubChem (CID 81480566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).