4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol

C19H16FN3S — CID 166153249

IUPAC4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol
SMILESC=Cc1cccc(-c2cc(S)c[nH]2)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C12H11NS.C7H5FN2/c1-2-9-4-3-5-10(6-9)12-7-11(14)8-13-12;8-6-3-5(4-9)1-2-7(6)10/h2-8,13-14H,1H2;1-3H,10H2
InChIKeyHMIMKRJJHJYNMU-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.89
Rot. Bonds2

About 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol

4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol (PubChem CID 166153249) has the molecular formula C19H16FN3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol.

Molecular Properties

Compound Name4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol
PubChem CID166153249
Molecular FormulaC19H16FN3S
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Name4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol
SMILESC=Cc1cccc(-c2cc(S)c[nH]2)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C12H11NS.C7H5FN2/c1-2-9-4-3-5-10(6-9)12-7-11(14)8-13-12;8-6-3-5(4-9)1-2-7(6)10/h2-8,13-14H,1H2;1-3H,10H2
InChIKeyHMIMKRJJHJYNMU-UHFFFAOYSA-N
XLogP4.89
TPSA65.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol?
The IUPAC name of 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol (CID 166153249) is 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol.
What is the SMILES notation for 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol?
The canonical SMILES for 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol is C=Cc1cccc(-c2cc(S)c[nH]2)c1.N#Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol?
The InChIKey is HMIMKRJJHJYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS.C7H5FN2/c1-2-9-4-3-5-10(6-9)12-7-11(14)8-13-12;8-6-3-5(4-9)1-2-7(6)10/h2-8,13-14H,1H2;1-3H,10H2.
What are the key properties of 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol?
4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol has a molecular weight of 337.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzonitrile;5-(3-ethenylphenyl)-1H-pyrrole-3-thiol is sourced from PubChem (CID 166153249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).