3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline

C10H11N3OS — CID 62254011

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2cccc(N)c2)o1
InChIInChI=1S/C10H11N3OS/c1-7-12-13-10(14-7)15-6-8-3-2-4-9(11)5-8/h2-5H,6,11H2,1H3
InChIKeyMKWDBWJDCGUIMZ-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.25
Rot. Bonds3

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline (PubChem CID 62254011) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
PubChem CID62254011
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2cccc(N)c2)o1
InChIInChI=1S/C10H11N3OS/c1-7-12-13-10(14-7)15-6-8-3-2-4-9(11)5-8/h2-5H,6,11H2,1H3
InChIKeyMKWDBWJDCGUIMZ-UHFFFAOYSA-N
XLogP2.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.25
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

[3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62255617
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631136
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
CID 6457449
N-ethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 79239234
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619
[3-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 79706597
3-fluoro-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
CID 62582083
5-fluoro-N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76994451

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline (CID 62254011) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline is Cc1nnc(SCc2cccc(N)c2)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is MKWDBWJDCGUIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-7-12-13-10(14-7)15-6-8-3-2-4-9(11)5-8/h2-5H,6,11H2,1H3.
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 221.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 62254011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).