2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole

C17H18N2S — CID 955348

IUPAC2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-20-11-17-18-15-5-3-4-6-16(15)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyDPHCFZKFUWXVEC-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.61
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole

2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole (PubChem CID 955348) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole
PubChem CID955348
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-20-11-17-18-15-5-3-4-6-16(15)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyDPHCFZKFUWXVEC-UHFFFAOYSA-N
XLogP4.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole (CID 955348) is 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole is Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
The InChIKey is DPHCFZKFUWXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-20-11-17-18-15-5-3-4-6-16(15)19-17/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole?
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole has a molecular weight of 282.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 955348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).