4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol

C17H14FN3S — CID 166153645

IUPAC4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol
SMILESN#Cc1ccc(N)c(F)c1.Sc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C10H9NS.C7H5FN2/c12-9-6-10(11-7-9)8-4-2-1-3-5-8;8-6-3-5(4-9)1-2-7(6)10/h1-7,11-12H;1-3H,10H2
InChIKeyGIXGHBCPYOJKPG-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.25
Rot. Bonds1

About 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol

4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol (PubChem CID 166153645) has the molecular formula C17H14FN3S and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol.

Molecular Properties

Compound Name4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol
PubChem CID166153645
Molecular FormulaC17H14FN3S
Molecular Weight311.39 g/mol
Exact Mass311.09
IUPAC Name4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol
SMILESN#Cc1ccc(N)c(F)c1.Sc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C10H9NS.C7H5FN2/c12-9-6-10(11-7-9)8-4-2-1-3-5-8;8-6-3-5(4-9)1-2-7(6)10/h1-7,11-12H;1-3H,10H2
InChIKeyGIXGHBCPYOJKPG-UHFFFAOYSA-N
XLogP4.25
TPSA65.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.25
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-phenyl-1H-pyrrole-3-thiol?
The IUPAC name of 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol (CID 166153645) is 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol.
What is the SMILES notation for 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol?
The canonical SMILES for 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol is N#Cc1ccc(N)c(F)c1.Sc1c[nH]c(-c2ccccc2)c1.
What is the InChIKey of 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol?
The InChIKey is GIXGHBCPYOJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.C7H5FN2/c12-9-6-10(11-7-9)8-4-2-1-3-5-8;8-6-3-5(4-9)1-2-7(6)10/h1-7,11-12H;1-3H,10H2.
What are the key properties of 4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol?
4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol has a molecular weight of 311.39 g/mol, XLogP of 4.25, 1 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-phenyl-1H-pyrrole-3-thiol is sourced from PubChem (CID 166153645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).