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

C11H14BrN3OS2 — CID 66225672

IUPAC3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C11H14BrN3OS2/c1-7(4-13)5-17-6-10-14-15-11(16-10)8-2-3-9(12)18-8/h2-3,7H,4-6,13H2,1H3
InChIKeyIXVNFJQXSFKIFS-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.39
Rot. Bonds6

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

3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66225672) has the molecular formula C11H14BrN3OS2 and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66225672
Molecular FormulaC11H14BrN3OS2
Molecular Weight348.29 g/mol
Exact Mass346.98
IUPAC Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C11H14BrN3OS2/c1-7(4-13)5-17-6-10-14-15-11(16-10)8-2-3-9(12)18-8/h2-3,7H,4-6,13H2,1H3
InChIKeyIXVNFJQXSFKIFS-UHFFFAOYSA-N
XLogP3.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine (CID 66225672) is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is IXVNFJQXSFKIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS2/c1-7(4-13)5-17-6-10-14-15-11(16-10)8-2-3-9(12)18-8/h2-3,7H,4-6,13H2,1H3.
What are the key properties of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine?
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 348.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66225672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).