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

C10H10BrN3OS — CID 79533353

IUPAC4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2cc(Br)ccc2N)no1
InChIInChI=1S/C10H10BrN3OS/c1-6-13-10(14-15-6)5-16-9-4-7(11)2-3-8(9)12/h2-4H,5,12H2,1H3
InChIKeyKTUWNLDRNKLDDC-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.02
Rot. Bonds3

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

4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 79533353) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID79533353
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2cc(Br)ccc2N)no1
InChIInChI=1S/C10H10BrN3OS/c1-6-13-10(14-15-6)5-16-9-4-7(11)2-3-8(9)12/h2-4H,5,12H2,1H3
InChIKeyKTUWNLDRNKLDDC-UHFFFAOYSA-N
XLogP3.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.02
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

3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480
2-methyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79146919
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905
4-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79533256
5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43305771
N-(4-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 46530867
1-[5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 62370024
5-[(2-amino-5-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 79533674
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 79533353) is 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is Cc1nc(CSc2cc(Br)ccc2N)no1.
What is the InChIKey of 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is KTUWNLDRNKLDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-6-13-10(14-15-6)5-16-9-4-7(11)2-3-8(9)12/h2-4H,5,12H2,1H3.
What are the key properties of 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 300.18 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).