N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C18H18N4O3S — CID 37347553

IUPACN-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18N4O3S/c1-12-7-8-13(22(24)25)9-15(12)20-18(23)10-21-16-6-4-3-5-14(16)19-17(21)11-26-2/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyALUUKSHWRWNQGS-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.75
Rot. Bonds6

About N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 37347553) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID37347553
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18N4O3S/c1-12-7-8-13(22(24)25)9-15(12)20-18(23)10-21-16-6-4-3-5-14(16)19-17(21)11-26-2/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyALUUKSHWRWNQGS-UHFFFAOYSA-N
XLogP3.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylindol-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4153492
4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 55785219
N-(2-chloro-4-methylphenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097747
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 24514218
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 52564763
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
N-(2,5-dimethylphenyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 17031795
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 37347553) is N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is ALUUKSHWRWNQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-12-7-8-13(22(24)25)9-15(12)20-18(23)10-21-16-6-4-3-5-14(16)19-17(21)11-26-2/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 370.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 37347553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).