2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide

C12H15N3OS — CID 38214269

IUPAC2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC#N
InChIInChI=1S/C12H15N3OS/c1-15(8-7-13)9-12(16)14-10-5-3-4-6-11(10)17-2/h3-6H,8-9H2,1-2H3,(H,14,16)
InChIKeyHVCNUFWUGFLMNC-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.80
Rot. Bonds5

About 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide

2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 38214269) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID38214269
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC#N
InChIInChI=1S/C12H15N3OS/c1-15(8-7-13)9-12(16)14-10-5-3-4-6-11(10)17-2/h3-6H,8-9H2,1-2H3,(H,14,16)
InChIKeyHVCNUFWUGFLMNC-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9105977
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 27222681
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698816
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
2-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]-N-phenylbenzamide
CID 2469957

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide (CID 38214269) is 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CC#N.
What is the InChIKey of 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is HVCNUFWUGFLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15(8-7-13)9-12(16)14-10-5-3-4-6-11(10)17-2/h3-6H,8-9H2,1-2H3,(H,14,16).
What are the key properties of 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide?
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 249.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 38214269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).