N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide

C26H25Cl2N3O3S — CID 4937559

IUPACN-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl2N3O3S/c1-31(17-18-8-3-2-4-9-18)25(33)20-10-5-6-11-22(20)29-26(35)30-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16H,7,12,15,17H2,1H3,(H2,29,30,32,35)
InChIKeyXPDUFCGUDXIOCW-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.94
Rot. Bonds9

About N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide

N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide (PubChem CID 4937559) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
PubChem CID4937559
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC NameN-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl2N3O3S/c1-31(17-18-8-3-2-4-9-18)25(33)20-10-5-6-11-22(20)29-26(35)30-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16H,7,12,15,17H2,1H3,(H2,29,30,32,35)
InChIKeyXPDUFCGUDXIOCW-UHFFFAOYSA-N
XLogP5.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.94
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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Related Compounds

N-benzyl-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 4937312
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935251
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide (CID 4937559) is N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide?
The InChIKey is XPDUFCGUDXIOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c1-31(17-18-8-3-2-4-9-18)25(33)20-10-5-6-11-22(20)29-26(35)30-24(32)12-7-15-34-23-14-13-19(27)16-21(23)28/h2-6,8-11,13-14,16H,7,12,15,17H2,1H3,(H2,29,30,32,35).
What are the key properties of N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide?
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide has a molecular weight of 530.48 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 4937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).