4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide

C19H18Cl2N2O4S — CID 19188466

IUPAC4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18Cl2N2O4S/c20-12-3-5-15(14(21)10-12)25-7-1-2-18(24)23-19(28)22-13-4-6-16-17(11-13)27-9-8-26-16/h3-6,10-11H,1-2,7-9H2,(H2,22,23,24,28)
InChIKeyZLXIZJHMKHQAHU-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.44
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide

4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide (PubChem CID 19188466) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
PubChem CID19188466
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18Cl2N2O4S/c20-12-3-5-15(14(21)10-12)25-7-1-2-18(24)23-19(28)22-13-4-6-16-17(11-13)27-9-8-26-16/h3-6,10-11H,1-2,7-9H2,(H2,22,23,24,28)
InChIKeyZLXIZJHMKHQAHU-UHFFFAOYSA-N
XLogP4.44
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4826482
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
4-(2,4-dichlorophenoxy)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]butanamide
CID 17171038
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide (CID 19188466) is 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide?
The InChIKey is ZLXIZJHMKHQAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c20-12-3-5-15(14(21)10-12)25-7-1-2-18(24)23-19(28)22-13-4-6-16-17(11-13)27-9-8-26-16/h3-6,10-11H,1-2,7-9H2,(H2,22,23,24,28).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide?
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide has a molecular weight of 441.34 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide is sourced from PubChem (CID 19188466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).