1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine

C14H19N3OS — CID 66229386

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-13-16-14(17-18-13)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyJBMHQBNDWUNENG-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.02
Rot. Bonds6

About 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine (PubChem CID 66229386) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
PubChem CID66229386
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-13-16-14(17-18-13)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyJBMHQBNDWUNENG-UHFFFAOYSA-N
XLogP3.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352752
1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 43358487
4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-3-amine
CID 43299550
3,3-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63344942
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 38638875
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345566
2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
CID 112548713

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine (CID 66229386) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine is CCC(N)CSCc1nc(-c2ccccc2C)no1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
The InChIKey is JBMHQBNDWUNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-13-16-14(17-18-13)12-7-5-4-6-10(12)2/h4-7,11H,3,8-9,15H2,1-2H3.
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66229386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).