N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide

C14H14Cl2N2OS2 — CID 29033230

IUPACN-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide
SMILESNc1cc(Cl)c(NC(=O)CCCSc2cccs2)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2OS2/c15-10-7-9(17)8-11(16)14(10)18-12(19)3-1-5-20-13-4-2-6-21-13/h2,4,6-8H,1,3,5,17H2,(H,18,19)
InChIKeyVNIGWRPCMHTXEJ-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.15
Rot. Bonds6

About N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide

N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide (PubChem CID 29033230) has the molecular formula C14H14Cl2N2OS2 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide
PubChem CID29033230
Molecular FormulaC14H14Cl2N2OS2
Molecular Weight361.32 g/mol
Exact Mass359.99
IUPAC NameN-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide
SMILESNc1cc(Cl)c(NC(=O)CCCSc2cccs2)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2OS2/c15-10-7-9(17)8-11(16)14(10)18-12(19)3-1-5-20-13-4-2-6-21-13/h2,4,6-8H,1,3,5,17H2,(H,18,19)
InChIKeyVNIGWRPCMHTXEJ-UHFFFAOYSA-N
XLogP5.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-thiophen-2-ylsulfanylpentanehydrazide
CID 63580812
methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618026
N-(4-amino-2,6-dichlorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
CID 106921925
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
N-(4-amino-2,6-dichlorophenyl)-4-[butyl(methyl)amino]butanamide
CID 29271711
N-(4-amino-2,6-dichlorophenyl)-2-methylsulfanylacetamide
CID 61023180
N-(3-thiophen-2-ylsulfanylpropyl)acetamide
CID 58169495
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
3-(2-aminophenyl)sulfanyl-N-(2,6-dichlorophenyl)propanamide
CID 43248841
N-(4-amino-2,6-dichlorophenyl)-3-pentylsulfinylpropanamide
CID 107753531
N-(4-amino-2,6-dichlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62255780
N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
CID 61384728

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide?
The IUPAC name of N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide (CID 29033230) is N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide.
What is the SMILES notation for N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide?
The canonical SMILES for N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide is Nc1cc(Cl)c(NC(=O)CCCSc2cccs2)c(Cl)c1.
What is the InChIKey of N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide?
The InChIKey is VNIGWRPCMHTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS2/c15-10-7-9(17)8-11(16)14(10)18-12(19)3-1-5-20-13-4-2-6-21-13/h2,4,6-8H,1,3,5,17H2,(H,18,19).
What are the key properties of N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide?
N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide has a molecular weight of 361.32 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide is sourced from PubChem (CID 29033230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).