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

C13H17N3OS — CID 66219600

IUPAC2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
SMILESCc1cccc(-c2nc(CSC(C)CN)no2)c1
InChIInChI=1S/C13H17N3OS/c1-9-4-3-5-11(6-9)13-15-12(16-17-13)8-18-10(2)7-14/h3-6,10H,7-8,14H2,1-2H3
InChIKeyVAYQUCGKWTYJLX-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.63
Rot. Bonds5

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

2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine (PubChem CID 66219600) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
PubChem CID66219600
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
SMILESCc1cccc(-c2nc(CSC(C)CN)no2)c1
InChIInChI=1S/C13H17N3OS/c1-9-4-3-5-11(6-9)13-15-12(16-17-13)8-18-10(2)7-14/h3-6,10H,7-8,14H2,1-2H3
InChIKeyVAYQUCGKWTYJLX-UHFFFAOYSA-N
XLogP2.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65136833
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651517
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137061
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 10375609
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 81448567

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine (CID 66219600) is 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine is Cc1cccc(-c2nc(CSC(C)CN)no2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
The InChIKey is VAYQUCGKWTYJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-4-3-5-11(6-9)13-15-12(16-17-13)8-18-10(2)7-14/h3-6,10H,7-8,14H2,1-2H3.
What are the key properties of 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine?
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine has a molecular weight of 263.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).