N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide

C13H18Cl2N2OS — CID 29043327

IUPACN-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
SMILESCCCSCCCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-2-5-19-6-3-4-12(18)17-13-10(15)7-9(14)8-11(13)16/h7-8H,2-6,16H2,1H3,(H,17,18)
InChIKeyZLAUTKCIECCIPW-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.44
Rot. Bonds7

About N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide

N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide (PubChem CID 29043327) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
PubChem CID29043327
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC NameN-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
SMILESCCCSCCCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-2-5-19-6-3-4-12(18)17-13-10(15)7-9(14)8-11(13)16/h7-8H,2-6,16H2,1H3,(H,17,18)
InChIKeyZLAUTKCIECCIPW-UHFFFAOYSA-N
XLogP4.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4,6-dichlorophenyl)-3-propylsulfanylpropanamide
CID 29292059
N-(2-amino-4,6-dichlorophenyl)-4-butoxybutanamide
CID 43267515
N-(2-amino-4,6-dichlorophenyl)-4-(2-methoxyethoxy)butanamide
CID 29278396
N-(2-amino-4,6-dichlorophenyl)-4-[ethyl(2-hydroxyethyl)amino]butanamide
CID 60981032
N-(2-amino-4,6-dichlorophenyl)-3-[cyclopropyl(propyl)amino]propanamide
CID 43269987
N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
CID 107749089
methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
CID 43617977
N-(2-amino-4,6-dichlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886349
N-(2-amino-4,6-dichlorophenyl)-2-heptoxyacetamide
CID 43127069
N-(2-amino-4,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 16789822
N-(2-amino-4,6-dichlorophenyl)-4-[2-methoxyethyl(methyl)amino]butanamide
CID 61428718
N-(2-amino-4,6-dichlorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]propanamide
CID 79380076

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide?
The IUPAC name of N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide (CID 29043327) is N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide.
What is the SMILES notation for N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide?
The canonical SMILES for N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide is CCCSCCCC(=O)Nc1c(N)cc(Cl)cc1Cl.
What is the InChIKey of N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide?
The InChIKey is ZLAUTKCIECCIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-2-5-19-6-3-4-12(18)17-13-10(15)7-9(14)8-11(13)16/h7-8H,2-6,16H2,1H3,(H,17,18).
What are the key properties of N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide?
N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide has a molecular weight of 321.27 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide is sourced from PubChem (CID 29043327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).