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

C10H11FN4OS — CID 114218156

IUPAC4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
SMILESNCc1nc(CSc2ccc(N)cc2F)no1
InChIInChI=1S/C10H11FN4OS/c11-7-3-6(13)1-2-8(7)17-5-9-14-10(4-12)16-15-9/h1-3H,4-5,12-13H2
InChIKeyKUVGMGDIOJZJNJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.54
Rot. Bonds4

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

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline (PubChem CID 114218156) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
PubChem CID114218156
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
SMILESNCc1nc(CSc2ccc(N)cc2F)no1
InChIInChI=1S/C10H11FN4OS/c11-7-3-6(13)1-2-8(7)17-5-9-14-10(4-12)16-15-9/h1-3H,4-5,12-13H2
InChIKeyKUVGMGDIOJZJNJ-UHFFFAOYSA-N
XLogP1.54
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
CID 43303777
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanol
CID 66085611
3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66053977
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072376
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline (CID 114218156) is 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline is NCc1nc(CSc2ccc(N)cc2F)no1.
What is the InChIKey of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline?
The InChIKey is KUVGMGDIOJZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c11-7-3-6(13)1-2-8(7)17-5-9-14-10(4-12)16-15-9/h1-3H,4-5,12-13H2.
What are the key properties of 4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline?
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline has a molecular weight of 254.29 g/mol, XLogP of 1.54, 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-fluoroaniline is sourced from PubChem (CID 114218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).