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

C18H16FN3OS — CID 166153421

IUPAC4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol
SMILESCOc1cccc(-c2c[nH]cc2S)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C11H11NOS.C7H5FN2/c1-13-9-4-2-3-8(5-9)10-6-12-7-11(10)14;8-6-3-5(4-9)1-2-7(6)10/h2-7,12,14H,1H3;1-3H,10H2
InChIKeySXFDUMNGAYCKMG-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.26
Rot. Bonds2

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

4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol (PubChem CID 166153421) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol.

Molecular Properties

Compound Name4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol
PubChem CID166153421
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol
SMILESCOc1cccc(-c2c[nH]cc2S)c1.N#Cc1ccc(N)c(F)c1
InChIInChI=1S/C11H11NOS.C7H5FN2/c1-13-9-4-2-3-8(5-9)10-6-12-7-11(10)14;8-6-3-5(4-9)1-2-7(6)10/h2-7,12,14H,1H3;1-3H,10H2
InChIKeySXFDUMNGAYCKMG-UHFFFAOYSA-N
XLogP4.26
TPSA74.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol?
The IUPAC name of 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol (CID 166153421) is 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol.
What is the SMILES notation for 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol?
The canonical SMILES for 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol is COc1cccc(-c2c[nH]cc2S)c1.N#Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol?
The InChIKey is SXFDUMNGAYCKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS.C7H5FN2/c1-13-9-4-2-3-8(5-9)10-6-12-7-11(10)14;8-6-3-5(4-9)1-2-7(6)10/h2-7,12,14H,1H3;1-3H,10H2.
What are the key properties of 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol?
4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol has a molecular weight of 341.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol is sourced from PubChem (CID 166153421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).