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

C14H13N3OS2 — CID 79140693

IUPAC4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H13N3OS2/c1-9-4-5-10(15)7-12(9)20-8-13-16-14(17-18-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3
InChIKeyCFHJAVDRWYGVQI-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.98
Rot. Bonds4

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

4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79140693) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79140693
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H13N3OS2/c1-9-4-5-10(15)7-12(9)20-8-13-16-14(17-18-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3
InChIKeyCFHJAVDRWYGVQI-UHFFFAOYSA-N
XLogP3.98
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79827133
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18192562
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
4-propan-2-yl-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 63089919
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43238093
5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 46329488
3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302926

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79140693) is 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1ccc(N)cc1SCc1nc(-c2cccs2)no1.
What is the InChIKey of 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is CFHJAVDRWYGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-9-4-5-10(15)7-12(9)20-8-13-16-14(17-18-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3.
What are the key properties of 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 303.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79140693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).