2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline

C14H13N3OS — CID 67817601

IUPAC2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N3OS/c1-9-5-4-6-10(15)13(9)19(18)14-16-11-7-2-3-8-12(11)17-14/h2-8H,15H2,1H3,(H,16,17)
InChIKeyRUUSZGGLSVYQQQ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.62
Rot. Bonds2

About 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline

2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline (PubChem CID 67817601) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
PubChem CID67817601
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N3OS/c1-9-5-4-6-10(15)13(9)19(18)14-16-11-7-2-3-8-12(11)17-14/h2-8H,15H2,1H3,(H,16,17)
InChIKeyRUUSZGGLSVYQQQ-UHFFFAOYSA-N
XLogP2.62
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methoxy-2-pyridinyl)-6-methylphenyl]sulfinyl-1H-benzimidazole
CID 10109320
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
1H-benzimidazole-2-sulfinate
CID 23000784
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-[2-(4-methyl-2-pyridinyl)phenyl]sulfinyl-1H-benzimidazole
CID 15059490
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline
CID 19866674
1H-benzimidazol-2-ylsulfinyl(pyridin-2-yl)methanol
CID 90177935

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline (CID 67817601) is 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline is Cc1cccc(N)c1S(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline?
The InChIKey is RUUSZGGLSVYQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-5-4-6-10(15)13(9)19(18)14-16-11-7-2-3-8-12(11)17-14/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline?
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline has a molecular weight of 271.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline is sourced from PubChem (CID 67817601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).