4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile

C15H14N2S — CID 82178515

IUPAC4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2ccc(N)cc2)cc1
InChIInChI=1S/C15H14N2S/c16-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(17)8-6-14/h1-8H,10-11,17H2
InChIKeyLHDIMOGFYHDIOO-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.57
Rot. Bonds4

About 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile

4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 82178515) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
PubChem CID82178515
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2ccc(N)cc2)cc1
InChIInChI=1S/C15H14N2S/c16-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(17)8-6-14/h1-8H,10-11,17H2
InChIKeyLHDIMOGFYHDIOO-UHFFFAOYSA-N
XLogP3.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino(13C)benzonitrile
CID 10080388
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(2-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66230183
4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
CID 134058069
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile (CID 82178515) is 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is LHDIMOGFYHDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c16-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(17)8-6-14/h1-8H,10-11,17H2.
What are the key properties of 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile?
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 82178515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).