N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

C18H20N3OS+ — CID 4746339

IUPACN-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCc1ccc2[nH+]c(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1
InChIInChI=1S/C18H19N3OS/c1-11-7-8-14-15(9-11)20-18(19-14)23-10-16(22)21-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p+1
InChIKeyROEHFVGLNXWUFW-UHFFFAOYSA-O
MW326.45 g/mol
LogP3.64
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (PubChem CID 4746339) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
PubChem CID4746339
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCc1ccc2[nH+]c(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1
InChIInChI=1S/C18H19N3OS/c1-11-7-8-14-15(9-11)20-18(19-14)23-10-16(22)21-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p+1
InChIKeyROEHFVGLNXWUFW-UHFFFAOYSA-O
XLogP3.64
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(2,6-difluorophenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2616259
6-methyl-2-methylsulfanyl-1H-benzimidazol-3-ium
CID 4746504
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 4615529
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-(4-amino-3-methylphenyl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 79128316
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43250576
N-(2,6-dimethylphenyl)-6-methyl-1H-indole-2-carboxamide
CID 113207344
N-(2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 720190
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 9423677
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135445799

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (CID 4746339) is N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is Cc1ccc2[nH+]c(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The InChIKey is ROEHFVGLNXWUFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-11-7-8-14-15(9-11)20-18(19-14)23-10-16(22)21-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4746339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).