2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C18H17FN2OS — CID 8967931

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(F)c1)C(=O)CSCc1ccccc1C#N
InChIInChI=1S/C18H17FN2OS/c1-21(11-14-5-4-8-17(19)9-14)18(22)13-23-12-16-7-3-2-6-15(16)10-20/h2-9H,11-13H2,1H3
InChIKeyJNIUFBJIAPELRJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.59
Rot. Bonds6

About 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8967931) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8967931
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(F)c1)C(=O)CSCc1ccccc1C#N
InChIInChI=1S/C18H17FN2OS/c1-21(11-14-5-4-8-17(19)9-14)18(22)13-23-12-16-7-3-2-6-15(16)10-20/h2-9H,11-13H2,1H3
InChIKeyJNIUFBJIAPELRJ-UHFFFAOYSA-N
XLogP3.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8965051
2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
3-(2-aminophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43309193
4-cyano-N-[(3-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 115115732
N-[(2-fluorophenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 86908480
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
2-(1,3-dioxoisoindol-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 26292160

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 8967931) is 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(F)c1)C(=O)CSCc1ccccc1C#N.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is JNIUFBJIAPELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-21(11-14-5-4-8-17(19)9-14)18(22)13-23-12-16-7-3-2-6-15(16)10-20/h2-9H,11-13H2,1H3.
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 328.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8967931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).