2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

C26H25Cl2N3O3S — CID 4935251

IUPAC2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O3S/c1-17(18-8-3-2-4-9-18)29-25(33)20-10-5-6-11-22(20)30-26(35)31-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,29,33)(H2,30,31,32,35)
InChIKeyQYBUERWLHDQMEF-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.16
Rot. Bonds9

About 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 4935251) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID4935251
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC Name2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O3S/c1-17(18-8-3-2-4-9-18)29-25(33)20-10-5-6-11-22(20)30-26(35)31-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,29,33)(H2,30,31,32,35)
InChIKeyQYBUERWLHDQMEF-UHFFFAOYSA-N
XLogP6.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
CID 4530961
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
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-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (CID 4935251) is 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is QYBUERWLHDQMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c1-17(18-8-3-2-4-9-18)29-25(33)20-10-5-6-11-22(20)30-26(35)31-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16-17H,7,12,15H2,1H3,(H,29,33)(H2,30,31,32,35).
What are the key properties of 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 530.48 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 4935251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).