2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide

C19H20N2OS — CID 8929088

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSCc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C19H20N2OS/c1-15(2)21(18-9-4-3-5-10-18)19(22)14-23-13-17-8-6-7-16(11-17)12-20/h3-11,15H,13-14H2,1-2H3
InChIKeyXRAHNLFDKOHMTB-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.23
Rot. Bonds6

About 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 8929088) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID8929088
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSCc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C19H20N2OS/c1-15(2)21(18-9-4-3-5-10-18)19(22)14-23-13-17-8-6-7-16(11-17)12-20/h3-11,15H,13-14H2,1-2H3
InChIKeyXRAHNLFDKOHMTB-UHFFFAOYSA-N
XLogP4.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 82177497
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8965051
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 8964903
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 8929088) is 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CSCc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is XRAHNLFDKOHMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-15(2)21(18-9-4-3-5-10-18)19(22)14-23-13-17-8-6-7-16(11-17)12-20/h3-11,15H,13-14H2,1-2H3.
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 324.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 8929088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).