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

C13H10FN3OS2 — CID 79141214

IUPAC2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2noc(-c3ccsc3)n2)cc1F
InChIInChI=1S/C13H10FN3OS2/c14-10-5-9(1-2-11(10)15)20-7-12-16-13(18-17-12)8-3-4-19-6-8/h1-6H,7,15H2
InChIKeyNBFHANQNFYVUSD-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.81
Rot. Bonds4

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

2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 79141214) has the molecular formula C13H10FN3OS2 and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID79141214
Molecular FormulaC13H10FN3OS2
Molecular Weight307.38 g/mol
Exact Mass307.02
IUPAC Name2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2noc(-c3ccsc3)n2)cc1F
InChIInChI=1S/C13H10FN3OS2/c14-10-5-9(1-2-11(10)15)20-7-12-16-13(18-17-12)8-3-4-19-6-8/h1-6H,7,15H2
InChIKeyNBFHANQNFYVUSD-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.81
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-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrazin-2-amine
CID 106678486
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
CID 43169810
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
CID 79141031
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66067859
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 79141214) is 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is Nc1ccc(SCc2noc(-c3ccsc3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is NBFHANQNFYVUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS2/c14-10-5-9(1-2-11(10)15)20-7-12-16-13(18-17-12)8-3-4-19-6-8/h1-6H,7,15H2.
What are the key properties of 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 307.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79141214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).