2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide

C16H20ClN3OS — CID 6871698

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide
SMILESCC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N
InChIInChI=1S/C16H20ClN3OS/c1-16(2,8-5-9-18)12-19-20-15(21)11-22-10-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8,10-11H2,1-2H3,(H,20,21)/b19-12+
InChIKeyZHVYRZORCHSHKT-XDHOZWIPSA-N
MW337.88 g/mol
LogP4.01
Rot. Bonds8

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide (PubChem CID 6871698) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide
PubChem CID6871698
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide
SMILESCC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N
InChIInChI=1S/C16H20ClN3OS/c1-16(2,8-5-9-18)12-19-20-15(21)11-22-10-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8,10-11H2,1-2H3,(H,20,21)/b19-12+
InChIKeyZHVYRZORCHSHKT-XDHOZWIPSA-N
XLogP4.01
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide (CID 6871698) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide is CC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide?
The InChIKey is ZHVYRZORCHSHKT-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-16(2,8-5-9-18)12-19-20-15(21)11-22-10-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8,10-11H2,1-2H3,(H,20,21)/b19-12+.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide has a molecular weight of 337.88 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide is sourced from PubChem (CID 6871698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).