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

C12H12BrN3OS — CID 82840862

IUPAC3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(C3CC3)no2)c(Br)c1
InChIInChI=1S/C12H12BrN3OS/c13-9-5-8(14)3-4-10(9)18-6-11-15-12(16-17-11)7-1-2-7/h3-5,7H,1-2,6,14H2
InChIKeyPDUFHPYXLMBWSY-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.58
Rot. Bonds4

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

3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 82840862) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID82840862
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(C3CC3)no2)c(Br)c1
InChIInChI=1S/C12H12BrN3OS/c13-9-5-8(14)3-4-10(9)18-6-11-15-12(16-17-11)7-1-2-7/h3-5,7H,1-2,6,14H2
InChIKeyPDUFHPYXLMBWSY-UHFFFAOYSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.58
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-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 82838568
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-amine
CID 66216894
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 82840690
(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl carbamimidothioate
CID 65211838
3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 65345651
[3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 63044787
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 82840862) is 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nc(C3CC3)no2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is PDUFHPYXLMBWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c13-9-5-8(14)3-4-10(9)18-6-11-15-12(16-17-11)7-1-2-7/h3-5,7H,1-2,6,14H2.
What are the key properties of 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 326.22 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82840862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).