N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide

C13H18Cl2N2OS — CID 43125827

IUPACN-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSC(C)C(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-7(2)6-19-8(3)13(18)17-12-10(15)4-9(14)5-11(12)16/h4-5,7-8H,6,16H2,1-3H3,(H,17,18)
InChIKeyPMHTULAQDPCFNR-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.29
Rot. Bonds5

About N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide

N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide (PubChem CID 43125827) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
PubChem CID43125827
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC NameN-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSC(C)C(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-7(2)6-19-8(3)13(18)17-12-10(15)4-9(14)5-11(12)16/h4-5,7-8H,6,16H2,1-3H3,(H,17,18)
InChIKeyPMHTULAQDPCFNR-UHFFFAOYSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
CID 55315484
N-(2-amino-4,6-dichlorophenyl)-2-[butyl(methyl)amino]propanamide
CID 43098984
N-(2-amino-4,6-dichlorophenyl)-2-[butan-2-yl(ethyl)amino]propanamide
CID 43274116
N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
CID 107749089
N-(2-amino-4,6-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43105972
N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345279
N-(2-amino-4,6-dichlorophenyl)-2-(2-ethoxyethoxy)propanamide
CID 43107186
N-(2-amino-4,6-dichlorophenyl)-2-[cyclopropyl(ethyl)amino]propanamide
CID 43263787
N-(2-amino-4,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 43080376
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(4-amino-2,6-dichlorophenyl)-2-pentylsulfanylpropanamide
CID 107748565
N-(2-amino-4,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 16789822

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide?
The IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide (CID 43125827) is N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide.
What is the SMILES notation for N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide?
The canonical SMILES for N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide is CC(C)CSC(C)C(=O)Nc1c(N)cc(Cl)cc1Cl.
What is the InChIKey of N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide?
The InChIKey is PMHTULAQDPCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-7(2)6-19-8(3)13(18)17-12-10(15)4-9(14)5-11(12)16/h4-5,7-8H,6,16H2,1-3H3,(H,17,18).
What are the key properties of N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide?
N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide has a molecular weight of 321.27 g/mol, XLogP of 4.29, 5 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)-2-(2-methylpropylsulfanyl)propanamide is sourced from PubChem (CID 43125827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).