2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide

C13H15N3OS — CID 71995552

IUPAC2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CSc2ncc[nH]2)c1
InChIInChI=1S/C13H15N3OS/c1-10-3-2-4-11(7-10)8-16-12(17)9-18-13-14-5-6-15-13/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyNCTVSZOORFEIBE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.13
Rot. Bonds5

About 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide

2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 71995552) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide
PubChem CID71995552
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CSc2ncc[nH]2)c1
InChIInChI=1S/C13H15N3OS/c1-10-3-2-4-11(7-10)8-16-12(17)9-18-13-14-5-6-15-13/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyNCTVSZOORFEIBE-UHFFFAOYSA-N
XLogP2.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 28577640
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
CID 103705497
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
N-[(3-methylphenyl)methyl]-2-(1H-pyrrol-3-yl)acetamide
CID 110769107
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626861
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide (CID 71995552) is 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CSc2ncc[nH]2)c1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is NCTVSZOORFEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10-3-2-4-11(7-10)8-16-12(17)9-18-13-14-5-6-15-13/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide?
2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 261.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 71995552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).