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

C13H10FN3OS2 — CID 43303654

IUPAC3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(-c3cccs3)o2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-17-13(18-12)11-2-1-5-19-11/h1-6H,7,15H2
InChIKeyFQFZSAMUUSZOGK-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.81
Rot. Bonds4

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

3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (PubChem CID 43303654) has the molecular formula C13H10FN3OS2 and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
PubChem CID43303654
Molecular FormulaC13H10FN3OS2
Molecular Weight307.38 g/mol
Exact Mass307.02
IUPAC Name3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nnc(-c3cccs3)o2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-17-13(18-12)11-2-1-5-19-11/h1-6H,7,15H2
InChIKeyFQFZSAMUUSZOGK-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

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 4786816
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-2-amine
CID 66218968
2-amino-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoic acid
CID 43385486
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methanol
CID 43558918
5-thiophen-2-yl-1,3,4-oxadiazol-2-amine
CID 16767328
3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-1-ol
CID 66126795
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2651875
3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79827133
3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960
3-(2-fluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2651780
methyl (2R)-2-methyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propanoate
CID 96504797

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline (CID 43303654) is 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nnc(-c3cccs3)o2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is FQFZSAMUUSZOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-17-13(18-12)11-2-1-5-19-11/h1-6H,7,15H2.
What are the key properties of 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline?
3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-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 3-fluoro-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).