3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

C12H15N3OS — CID 43103233

IUPAC3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
SMILESCSCCC(N)c1nc(-c2ccccc2)no1
InChIInChI=1S/C12H15N3OS/c1-17-8-7-10(13)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyQPCBXLRZAVWPMC-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.49
Rot. Bonds5

About 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine (PubChem CID 43103233) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
PubChem CID43103233
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
SMILESCSCCC(N)c1nc(-c2ccccc2)no1
InChIInChI=1S/C12H15N3OS/c1-17-8-7-10(13)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyQPCBXLRZAVWPMC-UHFFFAOYSA-N
XLogP2.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93093235
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
3-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 62478427
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine (CID 43103233) is 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine is CSCCC(N)c1nc(-c2ccccc2)no1.
What is the InChIKey of 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
The InChIKey is QPCBXLRZAVWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-17-8-7-10(13)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine?
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine is sourced from PubChem (CID 43103233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).