[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine

C12H15N3OS — CID 66354741

IUPAC[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
SMILESCCc1nc(CSc2cccc(CN)c2)no1
InChIInChI=1S/C12H15N3OS/c1-2-12-14-11(15-16-12)8-17-10-5-3-4-9(6-10)7-13/h3-6H,2,7-8,13H2,1H3
InChIKeyMKBNIRGJECUQGD-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.38
Rot. Bonds5

About [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine

[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine (PubChem CID 66354741) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
PubChem CID66354741
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
SMILESCCc1nc(CSc2cccc(CN)c2)no1
InChIInChI=1S/C12H15N3OS/c1-2-12-14-11(15-16-12)8-17-10-5-3-4-9(6-10)7-13/h3-6H,2,7-8,13H2,1H3
InChIKeyMKBNIRGJECUQGD-UHFFFAOYSA-N
XLogP2.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66348293
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011
[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354939
[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 60879242
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371

Frequently Asked Questions

What is the IUPAC name of [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine (CID 66354741) is [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine is CCc1nc(CSc2cccc(CN)c2)no1.
What is the InChIKey of [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine?
The InChIKey is MKBNIRGJECUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-12-14-11(15-16-12)8-17-10-5-3-4-9(6-10)7-13/h3-6H,2,7-8,13H2,1H3.
What are the key properties of [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine?
[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine has a molecular weight of 249.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 66354741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).