3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline

C10H10FN3S — CID 67698965

IUPAC3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline
SMILESCc1cnc(Sc2ccc(N)cc2F)[nH]1
InChIInChI=1S/C10H10FN3S/c1-6-5-13-10(14-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3,(H,13,14)
InChIKeyIONAEQGAHIVIAE-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.59
Rot. Bonds2

About 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline

3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline (PubChem CID 67698965) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline
PubChem CID67698965
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline
SMILESCc1cnc(Sc2ccc(N)cc2F)[nH]1
InChIInChI=1S/C10H10FN3S/c1-6-5-13-10(14-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3,(H,13,14)
InChIKeyIONAEQGAHIVIAE-UHFFFAOYSA-N
XLogP2.59
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline (CID 67698965) is 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline is Cc1cnc(Sc2ccc(N)cc2F)[nH]1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline?
The InChIKey is IONAEQGAHIVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-6-5-13-10(14-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3,(H,13,14).
What are the key properties of 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline?
3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline has a molecular weight of 223.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 67698965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).