5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline

C15H15N3OS — CID 28550566

IUPAC5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CSc2nc3ccccc3[nH]2)cc1N
InChIInChI=1S/C15H15N3OS/c1-19-14-7-6-10(8-11(14)16)9-20-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyRZCIDAISPVBPSE-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.45
Rot. Bonds4

About 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline

5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline (PubChem CID 28550566) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
PubChem CID28550566
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CSc2nc3ccccc3[nH]2)cc1N
InChIInChI=1S/C15H15N3OS/c1-19-14-7-6-10(8-11(14)16)9-20-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyRZCIDAISPVBPSE-UHFFFAOYSA-N
XLogP3.45
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)-2-methoxyphenyl] benzoate
CID 19098794
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 64765032
8-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyquinoline
CID 19866676
7-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroquinoline
CID 19075129

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline (CID 28550566) is 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline is COc1ccc(CSc2nc3ccccc3[nH]2)cc1N.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline?
The InChIKey is RZCIDAISPVBPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-19-14-7-6-10(8-11(14)16)9-20-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline?
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline has a molecular weight of 285.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline is sourced from PubChem (CID 28550566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).