3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile

C14H11FN2S — CID 79134404

IUPAC3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2cccc(N)c2)c1
InChIInChI=1S/C14H11FN2S/c15-14-5-4-10(8-16)6-11(14)9-18-13-3-1-2-12(17)7-13/h1-7H,9,17H2
InChIKeyJZLAHKRJWCYYNU-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.57
Rot. Bonds3

About 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile

3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 79134404) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID79134404
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2cccc(N)c2)c1
InChIInChI=1S/C14H11FN2S/c15-14-5-4-10(8-16)6-11(14)9-18-13-3-1-2-12(17)7-13/h1-7H,9,17H2
InChIKeyJZLAHKRJWCYYNU-UHFFFAOYSA-N
XLogP3.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
CID 66356206
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
CID 61385273
3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
CID 79134418
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
CID 170438138
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
4-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 37080013
4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 79133447

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 79134404) is 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2cccc(N)c2)c1.
What is the InChIKey of 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is JZLAHKRJWCYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c15-14-5-4-10(8-16)6-11(14)9-18-13-3-1-2-12(17)7-13/h1-7H,9,17H2.
What are the key properties of 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 258.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79134404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).