2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline

C17H19N3OS — CID 14578637

IUPAC2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline
SMILESCOc1cccc2[nH]c(SCc3ccccc3N(C)C)nc12
InChIInChI=1S/C17H19N3OS/c1-20(2)14-9-5-4-7-12(14)11-22-17-18-13-8-6-10-15(21-3)16(13)19-17/h4-10H,11H2,1-3H3,(H,18,19)
InChIKeyQLYFEHSAPPWDAW-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.93
Rot. Bonds5

About 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline

2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline (PubChem CID 14578637) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline
PubChem CID14578637
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline
SMILESCOc1cccc2[nH]c(SCc3ccccc3N(C)C)nc12
InChIInChI=1S/C17H19N3OS/c1-20(2)14-9-5-4-7-12(14)11-22-17-18-13-8-6-10-15(21-3)16(13)19-17/h4-10H,11H2,1-3H3,(H,18,19)
InChIKeyQLYFEHSAPPWDAW-UHFFFAOYSA-N
XLogP3.93
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline?
The IUPAC name of 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline (CID 14578637) is 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline is COc1cccc2[nH]c(SCc3ccccc3N(C)C)nc12.
What is the InChIKey of 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline?
The InChIKey is QLYFEHSAPPWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-20(2)14-9-5-4-7-12(14)11-22-17-18-13-8-6-10-15(21-3)16(13)19-17/h4-10H,11H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline?
2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline has a molecular weight of 313.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 14578637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).