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

C13H17N3OS — CID 43299191

IUPAC4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2)no1
InChIInChI=1S/C13H17N3OS/c1-9(2)7-13-15-12(16-17-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8,14H2,1-2H3
InChIKeyRBXOZBRXAGFODK-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.14
Rot. Bonds5

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

4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 43299191) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID43299191
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCC(C)Cc1nc(CSc2ccc(N)cc2)no1
InChIInChI=1S/C13H17N3OS/c1-9(2)7-13-15-12(16-17-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8,14H2,1-2H3
InChIKeyRBXOZBRXAGFODK-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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

2-[(3-Propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251133
4-[[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43299044
4-[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-fluoroaniline
CID 43303419
4-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303447
3-Fluoro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303448
4-[(3-Butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303449
3-Fluoro-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43303488
3-Fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303489
3-Fluoro-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43303492
3-Fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303594
4-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303771
3-Fluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43303778

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 43299191) is 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is CC(C)Cc1nc(CSc2ccc(N)cc2)no1.
What is the InChIKey of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is RBXOZBRXAGFODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)7-13-15-12(16-17-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43299191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).