3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane

C15H23ClN2O2S — CID 143070474

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane
SMILESCC.CNC(=O)CNC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S.C2H6/c1-15-13(18)8-16-12(17)6-7-19-9-10-2-4-11(14)5-3-10;1-2/h2-5H,6-9H2,1H3,(H,15,18)(H,16,17);1-2H3
InChIKeyHYTGDCQNMJBSTF-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.85
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane

3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane (PubChem CID 143070474) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane
PubChem CID143070474
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane
SMILESCC.CNC(=O)CNC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S.C2H6/c1-15-13(18)8-16-12(17)6-7-19-9-10-2-4-11(14)5-3-10;1-2/h2-5H,6-9H2,1H3,(H,15,18)(H,16,17);1-2H3
InChIKeyHYTGDCQNMJBSTF-UHFFFAOYSA-N
XLogP2.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane (CID 143070474) is 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane is CC.CNC(=O)CNC(=O)CCSCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane?
The InChIKey is HYTGDCQNMJBSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S.C2H6/c1-15-13(18)8-16-12(17)6-7-19-9-10-2-4-11(14)5-3-10;1-2/h2-5H,6-9H2,1H3,(H,15,18)(H,16,17);1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane?
3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane has a molecular weight of 330.88 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane is sourced from PubChem (CID 143070474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).