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

C15H19N3OS2 — CID 103344533

IUPAC2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(C3CSC(C)C(C)S3)no2)c1
InChIInChI=1S/C15H19N3OS2/c1-8-4-5-12(16)11(6-8)15-17-14(18-19-15)13-7-20-9(2)10(3)21-13/h4-6,9-10,13H,7,16H2,1-3H3
InChIKeyMKCXPUPMYGEGPS-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.93
Rot. Bonds2

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

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 103344533) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID103344533
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(C3CSC(C)C(C)S3)no2)c1
InChIInChI=1S/C15H19N3OS2/c1-8-4-5-12(16)11(6-8)15-17-14(18-19-15)13-7-20-9(2)10(3)21-13/h4-6,9-10,13H,7,16H2,1-3H3
InChIKeyMKCXPUPMYGEGPS-UHFFFAOYSA-N
XLogP3.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 103344533) is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nc(C3CSC(C)C(C)S3)no2)c1.
What is the InChIKey of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is MKCXPUPMYGEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-8-4-5-12(16)11(6-8)15-17-14(18-19-15)13-7-20-9(2)10(3)21-13/h4-6,9-10,13H,7,16H2,1-3H3.
What are the key properties of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 321.47 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 103344533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).