2-benzylsulfanyl-4-isocyanoaniline

C14H12N2S — CID 123441269

IUPAC2-benzylsulfanyl-4-isocyanoaniline
SMILES[C-]#[N+]c1ccc(N)c(SCc2ccccc2)c1
InChIInChI=1S/C14H12N2S/c1-16-12-7-8-13(15)14(9-12)17-10-11-5-3-2-4-6-11/h2-9H,10,15H2
InChIKeyMJZFTCYSHHDDFO-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.11
Rot. Bonds3

About 2-benzylsulfanyl-4-isocyanoaniline

2-benzylsulfanyl-4-isocyanoaniline (PubChem CID 123441269) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-isocyanoaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-4-isocyanoaniline
PubChem CID123441269
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name2-benzylsulfanyl-4-isocyanoaniline
SMILES[C-]#[N+]c1ccc(N)c(SCc2ccccc2)c1
InChIInChI=1S/C14H12N2S/c1-16-12-7-8-13(15)14(9-12)17-10-11-5-3-2-4-6-11/h2-9H,10,15H2
InChIKeyMJZFTCYSHHDDFO-UHFFFAOYSA-N
XLogP4.11
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-benzylsulfanylbenzamide
CID 55189643
(3-amino-4-benzylsulfanylphenyl)methanol
CID 178200294
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
2-(pyridin-4-ylmethylsulfanyl)aniline
CID 12618215
[4-[(2-aminophenyl)sulfanylmethyl]phenyl]methanol
CID 113365843
6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride
CID 136821583
2-[[4-[3-[4-[(2-aminophenyl)sulfanylmethyl]phenyl]phenyl]phenyl]methylsulfanyl]aniline
CID 71425347
5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one
CID 86690992
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-isocyanoaniline?
The IUPAC name of 2-benzylsulfanyl-4-isocyanoaniline (CID 123441269) is 2-benzylsulfanyl-4-isocyanoaniline.
What is the SMILES notation for 2-benzylsulfanyl-4-isocyanoaniline?
The canonical SMILES for 2-benzylsulfanyl-4-isocyanoaniline is [C-]#[N+]c1ccc(N)c(SCc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfanyl-4-isocyanoaniline?
The InChIKey is MJZFTCYSHHDDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-16-12-7-8-13(15)14(9-12)17-10-11-5-3-2-4-6-11/h2-9H,10,15H2.
What are the key properties of 2-benzylsulfanyl-4-isocyanoaniline?
2-benzylsulfanyl-4-isocyanoaniline has a molecular weight of 240.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-isocyanoaniline is sourced from PubChem (CID 123441269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).