3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline

C11H12BrN3OS — CID 62582268

IUPAC3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1nnc(SCCNc2cccc(Br)c2)o1
InChIInChI=1S/C11H12BrN3OS/c1-8-14-15-11(16-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3
InChIKeyZPACEZZZTDPPMI-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.34
Rot. Bonds5

About 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline

3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline (PubChem CID 62582268) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
PubChem CID62582268
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1nnc(SCCNc2cccc(Br)c2)o1
InChIInChI=1S/C11H12BrN3OS/c1-8-14-15-11(16-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3
InChIKeyZPACEZZZTDPPMI-UHFFFAOYSA-N
XLogP3.34
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
CID 62582083
3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62580146
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858
2-(3-bromophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 62255249
3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
CID 62580275
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
CID 63516478
3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
CID 63658722
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
CID 62564004
3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-(3-methylphenyl)propanamide
CID 131901508
3-bromo-N-octylaniline
CID 43129310
N-(3-cyanophenyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanamide
CID 62255609

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline (CID 62582268) is 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline is Cc1nnc(SCCNc2cccc(Br)c2)o1.
What is the InChIKey of 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline?
The InChIKey is ZPACEZZZTDPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-8-14-15-11(16-8)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline?
3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline has a molecular weight of 314.21 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 62582268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).