4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline

C11H14N4OS — CID 114218157

IUPAC4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1noc(CN)n1
InChIInChI=1S/C11H14N4OS/c1-7-4-8(13)2-3-9(7)17-6-10-14-11(5-12)16-15-10/h2-4H,5-6,12-13H2,1H3
InChIKeyFVULHZRNJCIYRE-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.71
Rot. Bonds4

About 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline (PubChem CID 114218157) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
PubChem CID114218157
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1noc(CN)n1
InChIInChI=1S/C11H14N4OS/c1-7-4-8(13)2-3-9(7)17-6-10-14-11(5-12)16-15-10/h2-4H,5-6,12-13H2,1H3
InChIKeyFVULHZRNJCIYRE-UHFFFAOYSA-N
XLogP1.71
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
CID 114218156
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
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
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
3-methyl-4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302926
3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline (CID 114218157) is 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1noc(CN)n1.
What is the InChIKey of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline?
The InChIKey is FVULHZRNJCIYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-4-8(13)2-3-9(7)17-6-10-14-11(5-12)16-15-10/h2-4H,5-6,12-13H2,1H3.
What are the key properties of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline?
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline has a molecular weight of 250.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 114218157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).