1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C13H16FN3OS2 — CID 66070320

IUPAC1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS2/c1-19-7-6-11(15)13-16-12(17-18-13)8-20-10-4-2-9(14)3-5-10/h2-5,11H,6-8,15H2,1H3
InChIKeyPFUUTBJWPLHDCH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.25
Rot. Bonds7

About 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 66070320) has the molecular formula C13H16FN3OS2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID66070320
Molecular FormulaC13H16FN3OS2
Molecular Weight313.42 g/mol
Exact Mass313.07
IUPAC Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS2/c1-19-7-6-11(15)13-16-12(17-18-13)8-20-10-4-2-9(14)3-5-10/h2-5,11H,6-8,15H2,1H3
InChIKeyPFUUTBJWPLHDCH-UHFFFAOYSA-N
XLogP3.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93259654
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 116682577
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 66070320) is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is PFUUTBJWPLHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS2/c1-19-7-6-11(15)13-16-12(17-18-13)8-20-10-4-2-9(14)3-5-10/h2-5,11H,6-8,15H2,1H3.
What are the key properties of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 313.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 66070320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).