2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline

C17H19N3OS — CID 14064704

IUPAC2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
SMILESCc1ccc2nc(S(=O)Cc3ccc(C)c(C)c3N)[nH]c2c1
InChIInChI=1S/C17H19N3OS/c1-10-4-7-14-15(8-10)20-17(19-14)22(21)9-13-6-5-11(2)12(3)16(13)18/h4-8H,9,18H2,1-3H3,(H,19,20)
InChIKeyKDHNVGXUSVXSKK-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.38
Rot. Bonds3

About 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline

2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline (PubChem CID 14064704) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
PubChem CID14064704
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
SMILESCc1ccc2nc(S(=O)Cc3ccc(C)c(C)c3N)[nH]c2c1
InChIInChI=1S/C17H19N3OS/c1-10-4-7-14-15(8-10)20-17(19-14)22(21)9-13-6-5-11(2)12(3)16(13)18/h4-8H,9,18H2,1-3H3,(H,19,20)
InChIKeyKDHNVGXUSVXSKK-UHFFFAOYSA-N
XLogP3.38
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The IUPAC name of 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline (CID 14064704) is 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline.
What is the SMILES notation for 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The canonical SMILES for 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline is Cc1ccc2nc(S(=O)Cc3ccc(C)c(C)c3N)[nH]c2c1.
What is the InChIKey of 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The InChIKey is KDHNVGXUSVXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-10-4-7-14-15(8-10)20-17(19-14)22(21)9-13-6-5-11(2)12(3)16(13)18/h4-8H,9,18H2,1-3H3,(H,19,20).
What are the key properties of 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline has a molecular weight of 313.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfinylmethyl]aniline is sourced from PubChem (CID 14064704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).