2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone

C18H18N2OS — CID 2879139

IUPAC2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2OS/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyIMGHYUZVXNKANV-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.46
Rot. Bonds4

About 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone

2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 2879139) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID2879139
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1
InChIInChI=1S/C18H18N2OS/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyIMGHYUZVXNKANV-UHFFFAOYSA-N
XLogP4.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 2879139) is 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1.
What is the InChIKey of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is IMGHYUZVXNKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-4-6-14(7-5-11)17(21)10-22-18-19-15-8-12(2)13(3)9-16(15)20-18/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 310.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2879139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).