4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide

C19H20Cl2N2O3S — CID 1792628

IUPAC4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide
SMILESCCOC1=CC=CC=C1NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl
InChIInChI=1S/C19H20Cl2N2O3S/c1-2-25-17-7-4-3-6-15(17)22-19(27)23-18(24)8-5-11-26-16-10-9-13(20)12-14(16)21/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H2,22,23,24,27)
InChIKeyXMIZVTAXLCSDOX-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.40
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide (PubChem CID 1792628) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide
PubChem CID1792628
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide
SMILESCCOC1=CC=CC=C1NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl
InChIInChI=1S/C19H20Cl2N2O3S/c1-2-25-17-7-4-3-6-15(17)22-19(27)23-18(24)8-5-11-26-16-10-9-13(20)12-14(16)21/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H2,22,23,24,27)
InChIKeyXMIZVTAXLCSDOX-UHFFFAOYSA-N
XLogP5.40
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity484

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide (CID 1792628) is 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide is CCOC1=CC=CC=C1NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide?
The InChIKey is XMIZVTAXLCSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-2-25-17-7-4-3-6-15(17)22-19(27)23-18(24)8-5-11-26-16-10-9-13(20)12-14(16)21/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H2,22,23,24,27).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide has a molecular weight of 427.30 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 1792628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).