2-acetamido-3-benzylsulfanyl-N-methylpropanamide

C13H18N2O2S — CID 170757913

IUPAC2-acetamido-3-benzylsulfanyl-N-methylpropanamide
SMILESCNC(=O)C(CSCc1ccccc1)NC(C)=O
InChIInChI=1S/C13H18N2O2S/c1-10(16)15-12(13(17)14-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyILYKEJATAUIWDD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.17
Rot. Bonds6

About 2-acetamido-3-benzylsulfanyl-N-methylpropanamide

2-acetamido-3-benzylsulfanyl-N-methylpropanamide (PubChem CID 170757913) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-acetamido-3-benzylsulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name2-acetamido-3-benzylsulfanyl-N-methylpropanamide
PubChem CID170757913
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-acetamido-3-benzylsulfanyl-N-methylpropanamide
SMILESCNC(=O)C(CSCc1ccccc1)NC(C)=O
InChIInChI=1S/C13H18N2O2S/c1-10(16)15-12(13(17)14-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyILYKEJATAUIWDD-UHFFFAOYSA-N
XLogP1.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-benzylsulfanyl-N-methylpropanamide?
The IUPAC name of 2-acetamido-3-benzylsulfanyl-N-methylpropanamide (CID 170757913) is 2-acetamido-3-benzylsulfanyl-N-methylpropanamide.
What is the SMILES notation for 2-acetamido-3-benzylsulfanyl-N-methylpropanamide?
The canonical SMILES for 2-acetamido-3-benzylsulfanyl-N-methylpropanamide is CNC(=O)C(CSCc1ccccc1)NC(C)=O.
What is the InChIKey of 2-acetamido-3-benzylsulfanyl-N-methylpropanamide?
The InChIKey is ILYKEJATAUIWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(16)15-12(13(17)14-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-3-benzylsulfanyl-N-methylpropanamide?
2-acetamido-3-benzylsulfanyl-N-methylpropanamide has a molecular weight of 266.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-benzylsulfanyl-N-methylpropanamide is sourced from PubChem (CID 170757913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).