3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile

C15H13FN2S — CID 79142640

IUPAC3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1ccc(N)c(SCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H13FN2S/c1-10-2-5-14(18)15(6-10)19-9-12-7-11(8-17)3-4-13(12)16/h2-7H,9,18H2,1H3
InChIKeyCJDGHSOWMNNPQY-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.88
Rot. Bonds3

About 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile

3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 79142640) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID79142640
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1ccc(N)c(SCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H13FN2S/c1-10-2-5-14(18)15(6-10)19-9-12-7-11(8-17)3-4-13(12)16/h2-7H,9,18H2,1H3
InChIKeyCJDGHSOWMNNPQY-UHFFFAOYSA-N
XLogP3.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.88
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-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79134404
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 79142640) is 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile is Cc1ccc(N)c(SCc2cc(C#N)ccc2F)c1.
What is the InChIKey of 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is CJDGHSOWMNNPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-10-2-5-14(18)15(6-10)19-9-12-7-11(8-17)3-4-13(12)16/h2-7H,9,18H2,1H3.
What are the key properties of 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79142640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).