2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

C22H28N2OS — CID 6105971

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
SMILESC/C(CC(C)(C)c1ccccc1)=N\NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C22H28N2OS/c1-17-10-12-19(13-11-17)15-26-16-21(25)24-23-18(2)14-22(3,4)20-8-6-5-7-9-20/h5-13H,14-16H2,1-4H3,(H,24,25)/b23-18+
InChIKeyAGLQHNZQUDAWTG-PTGBLXJZSA-N
MW368.55 g/mol
LogP5.09
Rot. Bonds8

About 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (PubChem CID 6105971) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
PubChem CID6105971
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
SMILESC/C(CC(C)(C)c1ccccc1)=N\NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C22H28N2OS/c1-17-10-12-19(13-11-17)15-26-16-21(25)24-23-18(2)14-22(3,4)20-8-6-5-7-9-20/h5-13H,14-16H2,1-4H3,(H,24,25)/b23-18+
InChIKeyAGLQHNZQUDAWTG-PTGBLXJZSA-N
XLogP5.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]-3-phenylpropanamide
CID 126125541
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
N-(2-chloroprop-2-enyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 113238688
(2S)-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-2-phenylacetamide
CID 42377293
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
N-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 110902360
2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726306
3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65215453
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
CID 126031826

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (CID 6105971) is 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is C/C(CC(C)(C)c1ccccc1)=N\NC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The InChIKey is AGLQHNZQUDAWTG-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-17-10-12-19(13-11-17)15-26-16-21(25)24-23-18(2)14-22(3,4)20-8-6-5-7-9-20/h5-13H,14-16H2,1-4H3,(H,24,25)/b23-18+.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide has a molecular weight of 368.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[(E)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is sourced from PubChem (CID 6105971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).