5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

C13H16BrN3OS — CID 43305660

IUPAC5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1nnc(CSc2ccc(Br)cc2N)o1
InChIInChI=1S/C13H16BrN3OS/c1-13(2,3)12-17-16-11(18-12)7-19-10-5-4-8(14)6-9(10)15/h4-6H,7,15H2,1-3H3
InChIKeyJMOSHAWPCCCYJG-UHFFFAOYSA-N
MW342.26 g/mol
LogP4.00
Rot. Bonds3

About 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline

5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 43305660) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID43305660
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1nnc(CSc2ccc(Br)cc2N)o1
InChIInChI=1S/C13H16BrN3OS/c1-13(2,3)12-17-16-11(18-12)7-19-10-5-4-8(14)6-9(10)15/h4-6H,7,15H2,1-3H3
InChIKeyJMOSHAWPCCCYJG-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79533256
5-bromo-2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 43305737
4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
CID 79823301
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridin-3-amine
CID 43300189
5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013
5-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3-thiazol-2-amine
CID 43249713
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-(6-bromonaphthalen-2-yl)-5-tert-butyl-1,3,4-oxadiazole
CID 115353901
5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43305771

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 43305660) is 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is CC(C)(C)c1nnc(CSc2ccc(Br)cc2N)o1.
What is the InChIKey of 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is JMOSHAWPCCCYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-13(2,3)12-17-16-11(18-12)7-19-10-5-4-8(14)6-9(10)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 342.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).