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

C12H12BrN3OS2 — CID 107813781

IUPAC2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CSCCS3)no2)ccc1Br
InChIInChI=1S/C12H12BrN3OS2/c13-8-2-1-7(5-9(8)14)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2
InChIKeyDRFKSLDAEMWBLX-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.60
Rot. Bonds2

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

2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813781) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813781
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC Name2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CSCCS3)no2)ccc1Br
InChIInChI=1S/C12H12BrN3OS2/c13-8-2-1-7(5-9(8)14)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2
InChIKeyDRFKSLDAEMWBLX-UHFFFAOYSA-N
XLogP3.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 79971455
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 79965429
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904174
2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813760
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904175
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813750
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
2-bromo-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938539
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813781) is 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(C3CSCCS3)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DRFKSLDAEMWBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c13-8-2-1-7(5-9(8)14)12-15-11(16-17-12)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6,14H2.
What are the key properties of 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 358.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).