4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

C19H20Cl2N2O4S — CID 3250470

IUPAC4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyUKHSITAIVDSGCE-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.68
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (PubChem CID 3250470) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
PubChem CID3250470
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyUKHSITAIVDSGCE-UHFFFAOYSA-N
XLogP4.68
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.68
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-(2,5-dimethoxyphenyl)thiourea
CID 17283054
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 19188688
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
CID 3247617
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide
CID 19188919
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (CID 3250470) is 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is COc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The InChIKey is UKHSITAIVDSGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide has a molecular weight of 443.35 g/mol, XLogP of 4.68, 8 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-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 3250470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).