2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide

C13H18Cl2N2OS — CID 119431045

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-16-5-2-6-17-13(18)9-19-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyXZTXAYFYZABEBI-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.95
Rot. Bonds8

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide (PubChem CID 119431045) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
PubChem CID119431045
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-16-5-2-6-17-13(18)9-19-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyXZTXAYFYZABEBI-UHFFFAOYSA-N
XLogP2.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.95
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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Related Compounds

methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
CID 134021321
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 134026477
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60580638
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide (CID 119431045) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide is CNCCCNC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide?
The InChIKey is XZTXAYFYZABEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-16-5-2-6-17-13(18)9-19-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide?
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide has a molecular weight of 321.27 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide is sourced from PubChem (CID 119431045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).