N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide

C13H18Cl2N2OS — CID 107749089

IUPACN-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
SMILESCC(C)CCSCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-8(2)3-4-19-7-12(18)17-13-10(15)5-9(14)6-11(13)16/h5-6,8H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyYOQNHYHNAZHMBP-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.29
Rot. Bonds6

About N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide

N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide (PubChem CID 107749089) 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-(3-methylbutylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
PubChem CID107749089
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC NameN-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide
SMILESCC(C)CCSCC(=O)Nc1c(N)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-8(2)3-4-19-7-12(18)17-13-10(15)5-9(14)6-11(13)16/h5-6,8H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyYOQNHYHNAZHMBP-UHFFFAOYSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
CID 43617977
N-(2-amino-4,6-dichlorophenyl)-3-propylsulfanylpropanamide
CID 29292059
N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
CID 29043327
N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
CID 43125827
N-(2-amino-4,6-dichlorophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295373
2-(3-hydroxypropylsulfanyl)-N-(2,4,6-trichlorophenyl)acetamide
CID 66114967
N-(2-amino-4,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 16789822
N-(2-amino-4,6-dichlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 29276076
2-(3-aminobutylsulfanyl)-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 66234835
N-(2-amino-4,6-dichlorophenyl)-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 61225560
N-(2-amino-4,6-dichlorophenyl)-2-tert-butylsulfinylacetamide
CID 61304232
N-(2-amino-4,6-dichlorophenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 62803542

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide?
The IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide (CID 107749089) is N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide.
What is the SMILES notation for N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide?
The canonical SMILES for N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide is CC(C)CCSCC(=O)Nc1c(N)cc(Cl)cc1Cl.
What is the InChIKey of N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide?
The InChIKey is YOQNHYHNAZHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-8(2)3-4-19-7-12(18)17-13-10(15)5-9(14)6-11(13)16/h5-6,8H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide?
N-(2-amino-4,6-dichlorophenyl)-2-(3-methylbutylsulfanyl)acetamide has a molecular weight of 321.27 g/mol, XLogP of 4.29, 6 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-(3-methylbutylsulfanyl)acetamide is sourced from PubChem (CID 107749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).