4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide

C22H26Cl2N2O4S — CID 54777247

IUPAC4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C22H26Cl2N2O4S/c1-3-10-29-19-8-6-15(12-20(19)28-2)14-25-22(31)26-21(27)5-4-11-30-18-9-7-16(23)13-17(18)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H2,25,26,27,31)
InChIKeyKOIWQJYSZNCZFH-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.14
Rot. Bonds11

About 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide (PubChem CID 54777247) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
PubChem CID54777247
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C22H26Cl2N2O4S/c1-3-10-29-19-8-6-15(12-20(19)28-2)14-25-22(31)26-21(27)5-4-11-30-18-9-7-16(23)13-17(18)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H2,25,26,27,31)
InChIKeyKOIWQJYSZNCZFH-UHFFFAOYSA-N
XLogP5.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.14
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-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
2-cyclopentyl-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]acetamide
CID 54786678
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-2-naphthalen-1-ylacetamide
CID 54777169
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 17374991
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide (CID 54777247) is 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide is CCCOc1ccc(CNC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide?
The InChIKey is KOIWQJYSZNCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-3-10-29-19-8-6-15(12-20(19)28-2)14-25-22(31)26-21(27)5-4-11-30-18-9-7-16(23)13-17(18)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H2,25,26,27,31).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide has a molecular weight of 485.43 g/mol, XLogP of 5.14, 11 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-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide is sourced from PubChem (CID 54777247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).