5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C14H16BrN3OS2 — CID 103344433

IUPAC5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1SCC(c2noc(-c3ccc(Br)cc3N)n2)SC1C
InChIInChI=1S/C14H16BrN3OS2/c1-7-8(2)21-12(6-20-7)13-17-14(19-18-13)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6,16H2,1-2H3
InChIKeyADCSNZXKXIKSFZ-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.38
Rot. Bonds2

About 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103344433) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103344433
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1SCC(c2noc(-c3ccc(Br)cc3N)n2)SC1C
InChIInChI=1S/C14H16BrN3OS2/c1-7-8(2)21-12(6-20-7)13-17-14(19-18-13)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6,16H2,1-2H3
InChIKeyADCSNZXKXIKSFZ-UHFFFAOYSA-N
XLogP4.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.38
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

4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 103344546
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65353742
5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665321
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 103344433) is 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CC1SCC(c2noc(-c3ccc(Br)cc3N)n2)SC1C.
What is the InChIKey of 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ADCSNZXKXIKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c1-7-8(2)21-12(6-20-7)13-17-14(19-18-13)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6,16H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 386.34 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103344433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).