2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H17N3OS — CID 65134258

IUPAC2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cccc(-c2nc(CSC(C)C)no2)c1N
InChIInChI=1S/C13H17N3OS/c1-8(2)18-7-11-15-13(17-16-11)10-6-4-5-9(3)12(10)14/h4-6,8H,7,14H2,1-3H3
InChIKeyLJEHPDNAZQJKSQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65134258) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65134258
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cccc(-c2nc(CSC(C)C)no2)c1N
InChIInChI=1S/C13H17N3OS/c1-8(2)18-7-11-15-13(17-16-11)10-6-4-5-9(3)12(10)14/h4-6,8H,7,14H2,1-3H3
InChIKeyLJEHPDNAZQJKSQ-UHFFFAOYSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.27
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

2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62694720
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43329987
3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050837
3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65138437
2-methyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79146919
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 66094839
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
4-methyl-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65144041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65134258) is 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cccc(-c2nc(CSC(C)C)no2)c1N.
What is the InChIKey of 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LJEHPDNAZQJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(2)18-7-11-15-13(17-16-11)10-6-4-5-9(3)12(10)14/h4-6,8H,7,14H2,1-3H3.
What are the key properties of 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 263.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65134258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).