N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline

C16H17N3S — CID 62585041

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3S/c1-12-6-8-13(9-7-12)17-10-11-20-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyHGLOOWDPHCEHDW-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline (PubChem CID 62585041) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
PubChem CID62585041
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H17N3S/c1-12-6-8-13(9-7-12)17-10-11-20-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyHGLOOWDPHCEHDW-UHFFFAOYSA-N
XLogP4.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
CID 110194434
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline (CID 62585041) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline is Cc1ccc(NCCSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline?
The InChIKey is HGLOOWDPHCEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12-6-8-13(9-7-12)17-10-11-20-16-18-14-4-2-3-5-15(14)19-16/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline has a molecular weight of 283.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline is sourced from PubChem (CID 62585041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).