N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide

C11H12N2OS — CID 78915937

IUPACN-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C11H12N2OS/c1-13(8-7-12)11(14)9-15-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3
InChIKeyXJICZSLLBHEYDK-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.76
Rot. Bonds4

About N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide

N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide (PubChem CID 78915937) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
PubChem CID78915937
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC NameN-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C11H12N2OS/c1-13(8-7-12)11(14)9-15-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3
InChIKeyXJICZSLLBHEYDK-UHFFFAOYSA-N
XLogP1.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
CID 78968777
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2-phenylsulfanylacetamide
CID 79205398
N-(cyanomethyl)-2-methoxy-N-methyl-2-phenylacetamide
CID 60606606
1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
CID 102316457
N-(2,6-dimethylphenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 26619662
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62367425
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 119454684
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 111542889

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide (CID 78915937) is N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide is CN(CC#N)C(=O)CSc1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide?
The InChIKey is XJICZSLLBHEYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-13(8-7-12)11(14)9-15-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3.
What are the key properties of N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide?
N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide has a molecular weight of 220.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 78915937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).