1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

C12H15N3OS — CID 3793514

IUPAC1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1ccccc1CSc1nnc(C(C)N)o1
InChIInChI=1S/C12H15N3OS/c1-8-5-3-4-6-10(8)7-17-12-15-14-11(16-12)9(2)13/h3-6,9H,7,13H2,1-2H3
InChIKeyBFLDFMUFWLLNMH-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.69
Rot. Bonds4

About 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine

1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 3793514) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID3793514
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1ccccc1CSc1nnc(C(C)N)o1
InChIInChI=1S/C12H15N3OS/c1-8-5-3-4-6-10(8)7-17-12-15-14-11(16-12)9(2)13/h3-6,9H,7,13H2,1-2H3
InChIKeyBFLDFMUFWLLNMH-UHFFFAOYSA-N
XLogP2.69
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55184818
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 24652971
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
(1S)-1-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046774
2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 3793514) is 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is Cc1ccccc1CSc1nnc(C(C)N)o1.
What is the InChIKey of 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is BFLDFMUFWLLNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-5-3-4-6-10(8)7-17-12-15-14-11(16-12)9(2)13/h3-6,9H,7,13H2,1-2H3.
What are the key properties of 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine?
1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 3793514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).