methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate

C19H18Cl2N2O4S — CID 19188469

IUPACmethyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O4S/c1-26-18(25)12-4-2-5-14(10-12)22-19(28)23-17(24)6-3-9-27-16-8-7-13(20)11-15(16)21/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H2,22,23,24,28)
InChIKeyFJULOMLABFDIJW-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.45
Rot. Bonds7

About methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate

methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate (PubChem CID 19188469) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
PubChem CID19188469
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Namemethyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O4S/c1-26-18(25)12-4-2-5-14(10-12)22-19(28)23-17(24)6-3-9-27-16-8-7-13(20)11-15(16)21/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H2,22,23,24,28)
InChIKeyFJULOMLABFDIJW-UHFFFAOYSA-N
XLogP4.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.45
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

N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
CID 19188466
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate (CID 19188469) is methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
The InChIKey is FJULOMLABFDIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-26-18(25)12-4-2-5-14(10-12)22-19(28)23-17(24)6-3-9-27-16-8-7-13(20)11-15(16)21/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H2,22,23,24,28).
What are the key properties of methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate?
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate has a molecular weight of 441.34 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19188469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).