N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide

C13H18Cl2N2OS — CID 119582608

IUPACN-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
SMILESCC(CN)N(C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(6-16)17(2)13(18)8-19-7-10-3-4-11(14)5-12(10)15/h3-5,9H,6-8,16H2,1-2H3
InChIKeyPPPPODMAJMIJDN-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.03
Rot. Bonds6

About N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide

N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide (PubChem CID 119582608) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
PubChem CID119582608
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC NameN-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
SMILESCC(CN)N(C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(6-16)17(2)13(18)8-19-7-10-3-4-11(14)5-12(10)15/h3-5,9H,6-8,16H2,1-2H3
InChIKeyPPPPODMAJMIJDN-UHFFFAOYSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopropan-2-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide;hydrochloride
CID 119582804
N-(1-aminopropan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]-N-methylacetamide;hydrochloride
CID 119581860
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-methylamino]acetic acid
CID 119172113
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
N-(1-aminopropan-2-yl)-2-(2,4-dichlorophenoxy)-N-methylacetamide;hydrochloride
CID 119581253
N-(1-aminopropan-2-yl)-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 119584839
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551541
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676007
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide?
The IUPAC name of N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide (CID 119582608) is N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide is CC(CN)N(C)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide?
The InChIKey is PPPPODMAJMIJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-9(6-16)17(2)13(18)8-19-7-10-3-4-11(14)5-12(10)15/h3-5,9H,6-8,16H2,1-2H3.
What are the key properties of N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide?
N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide has a molecular weight of 321.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 119582608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).