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

C14H19N3OS — CID 43302944

IUPAC3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(CC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-9(2)6-13-16-14(18-17-13)8-19-12-5-4-11(15)7-10(12)3/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyIAHVYAFDQSSBJE-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.45
Rot. Bonds5

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

3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline (PubChem CID 43302944) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
PubChem CID43302944
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nc(CC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-9(2)6-13-16-14(18-17-13)8-19-12-5-4-11(15)7-10(12)3/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyIAHVYAFDQSSBJE-UHFFFAOYSA-N
XLogP3.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.45
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

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 39047747
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302926
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline (CID 43302944) is 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline is Cc1cc(N)ccc1SCc1nc(CC(C)C)no1.
What is the InChIKey of 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The InChIKey is IAHVYAFDQSSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)6-13-16-14(18-17-13)8-19-12-5-4-11(15)7-10(12)3/h4-5,7,9H,6,8,15H2,1-3H3.
What are the key properties of 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43302944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).