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

C14H19N3OS — CID 65138437

IUPAC3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nc(CSCC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-9(2)7-19-8-12-16-14(18-17-12)13-10(3)5-4-6-11(13)15/h4-6,9H,7-8,15H2,1-3H3
InChIKeyDYOGJPURXCRJOS-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.52
Rot. Bonds5

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

3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65138437) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65138437
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nc(CSCC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-9(2)7-19-8-12-16-14(18-17-12)13-10(3)5-4-6-11(13)15/h4-6,9H,7-8,15H2,1-3H3
InChIKeyDYOGJPURXCRJOS-UHFFFAOYSA-N
XLogP3.52
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.52
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

1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
1-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-amine
CID 65138161
2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65134258
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
2-ethyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308673
2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62694720
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525323
1,1,1-trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65138437) is 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cccc(N)c1-c1nc(CSCC(C)C)no1.
What is the InChIKey of 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DYOGJPURXCRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)7-19-8-12-16-14(18-17-12)13-10(3)5-4-6-11(13)15/h4-6,9H,7-8,15H2,1-3H3.
What are the key properties of 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 277.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65138437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).