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

C18H20N3OS+ — CID 3544867

IUPACN-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c1C
InChIInChI=1S/C18H19N3OS/c1-12-7-6-9-14(13(12)2)19-17(22)11-23-18-20-15-8-4-5-10-16(15)21(18)3/h4-10H,11H2,1-3H3,(H,19,22)/p+1
InChIKeyWBNMOIMIBOTPFS-UHFFFAOYSA-O
MW326.45 g/mol
LogP3.34
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (PubChem CID 3544867) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
PubChem CID3544867
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC NameN-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c1C
InChIInChI=1S/C18H19N3OS/c1-12-7-6-9-14(13(12)2)19-17(22)11-23-18-20-15-8-4-5-10-16(15)21(18)3/h4-10H,11H2,1-3H3,(H,19,22)/p+1
InChIKeyWBNMOIMIBOTPFS-UHFFFAOYSA-O
XLogP3.34
TPSA48.77 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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3389958
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-(2,3-dihydroxypropylsulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 79682094
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
N-(2,3-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86790583
N-(2,3-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532833
N-(2,3-dimethylphenyl)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 7228913

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (CID 3544867) is N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The InChIKey is WBNMOIMIBOTPFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-12-7-6-9-14(13(12)2)19-17(22)11-23-18-20-15-8-4-5-10-16(15)21(18)3/h4-10H,11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3544867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).