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

C12H15N3OS — CID 66111954

IUPAC1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1cccc(SCc2noc(C(C)N)n2)c1
InChIInChI=1S/C12H15N3OS/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3
InChIKeyJCOMUIWDNXASCL-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.69
Rot. Bonds4

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

1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 66111954) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID66111954
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1cccc(SCc2noc(C(C)N)n2)c1
InChIInChI=1S/C12H15N3OS/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3
InChIKeyJCOMUIWDNXASCL-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

cyclopropyl-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66111771
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899541
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799234
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66111376
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzaldehyde
CID 66354722
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 66111954) is 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is Cc1cccc(SCc2noc(C(C)N)n2)c1.
What is the InChIKey of 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is JCOMUIWDNXASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3.
What are the key properties of 1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-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-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 66111954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).