2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide

C17H15ClN2OS — CID 29432216

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)12-22-13-17(21)20(11-10-19)16-4-2-1-3-5-16/h1-9H,11-13H2
InChIKeyYYQWXMYQGJNHHP-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.13
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 29432216) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
PubChem CID29432216
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)12-22-13-17(21)20(11-10-19)16-4-2-1-3-5-16/h1-9H,11-13H2
InChIKeyYYQWXMYQGJNHHP-UHFFFAOYSA-N
XLogP4.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.13
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

2-[(4-chlorophenyl)methylsulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2361833
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 31393130
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
CID 54926788
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide (CID 29432216) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide is N#CCN(C(=O)CSCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is YYQWXMYQGJNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)12-22-13-17(21)20(11-10-19)16-4-2-1-3-5-16/h1-9H,11-13H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 330.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 29432216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).