1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine

C11H12FN3S2 — CID 114059039

IUPAC1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nsc(Sc2c(F)cccc2C(C)N)n1
InChIInChI=1S/C11H12FN3S2/c1-6(13)8-4-3-5-9(12)10(8)16-11-14-7(2)15-17-11/h3-6H,13H2,1-2H3
InChIKeyAATBVIVNJZIQTL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.16
Rot. Bonds3

About 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine

1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine (PubChem CID 114059039) has the molecular formula C11H12FN3S2 and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine
PubChem CID114059039
Molecular FormulaC11H12FN3S2
Molecular Weight269.37 g/mol
Exact Mass269.05
IUPAC Name1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nsc(Sc2c(F)cccc2C(C)N)n1
InChIInChI=1S/C11H12FN3S2/c1-6(13)8-4-3-5-9(12)10(8)16-11-14-7(2)15-17-11/h3-6H,13H2,1-2H3
InChIKeyAATBVIVNJZIQTL-UHFFFAOYSA-N
XLogP3.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-fluoro-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 114059001
5-(2,5-difluorophenyl)sulfanyl-3-methyl-1,2,4-thiadiazole
CID 133426349
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 112580243
3,5-difluoro-N'-hydroxy-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenecarboximidamide
CID 81283248
(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 55253692
1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
CID 114866477
N-[2-(1-aminoethyl)phenyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65273116
3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 106891371
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995903
2-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 115547709
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine (CID 114059039) is 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine is Cc1nsc(Sc2c(F)cccc2C(C)N)n1.
What is the InChIKey of 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is AATBVIVNJZIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S2/c1-6(13)8-4-3-5-9(12)10(8)16-11-14-7(2)15-17-11/h3-6H,13H2,1-2H3.
What are the key properties of 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine?
1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114059039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).