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

C11H12FN3S2 — CID 55184997

IUPAC(1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc([C@@H](C)N)cc2F)s1
InChIInChI=1S/C11H12FN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m1/s1
InChIKeyWNULXMTUIIEVJS-ZCFIWIBFSA-N
MW269.37 g/mol
LogP3.16
Rot. Bonds3

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

(1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 55184997) has the molecular formula C11H12FN3S2 and a molecular weight of 269.37 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID55184997
Molecular FormulaC11H12FN3S2
Molecular Weight269.37 g/mol
Exact Mass269.05
IUPAC Name(1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc([C@@H](C)N)cc2F)s1
InChIInChI=1S/C11H12FN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m1/s1
InChIKeyWNULXMTUIIEVJS-ZCFIWIBFSA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 55184997) is (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nnc(Sc2ccc([C@@H](C)N)cc2F)s1.
What is the InChIKey of (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is WNULXMTUIIEVJS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12FN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
(1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-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 (1R)-1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 55184997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).