4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C14H19N3OS — CID 104503178

IUPAC4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCSCc1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C14H19N3OS/c1-3-19-9-13-16-14(18-17-13)8-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyAWHQWHWERRMJNO-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.25
Rot. Bonds6

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

4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 104503178) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID104503178
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCSCc1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C14H19N3OS/c1-3-19-9-13-16-14(18-17-13)8-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyAWHQWHWERRMJNO-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503164
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 65129726
4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 116704439
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157724
[2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318061
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine
CID 65130030
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 104503178) is 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CCSCc1noc(CC(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is AWHQWHWERRMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-19-9-13-16-14(18-17-13)8-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3.
What are the key properties of 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 277.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 104503178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).