1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine

C13H16BrN3OS — CID 66229712

IUPAC1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C13H16BrN3OS/c1-13(2,15)8-19-7-11-16-17-12(18-11)9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3
InChIKeyLOQTYWVGIKNHCI-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.47
Rot. Bonds5

About 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 66229712) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
PubChem CID66229712
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C13H16BrN3OS/c1-13(2,15)8-19-7-11-16-17-12(18-11)9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3
InChIKeyLOQTYWVGIKNHCI-UHFFFAOYSA-N
XLogP3.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine (CID 66229712) is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine is CC(C)(N)CSCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is LOQTYWVGIKNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-13(2,15)8-19-7-11-16-17-12(18-11)9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine?
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 342.26 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).