3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

C26H25Cl2N3O3S — CID 43877987

IUPAC3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O3S/c1-17(18-7-3-2-4-8-18)29-25(33)19-9-5-10-21(15-19)30-26(35)31-24(32)11-6-14-34-23-13-12-20(27)16-22(23)28/h2-5,7-10,12-13,15-17H,6,11,14H2,1H3,(H,29,33)(H2,30,31,32,35)
InChIKeyXRBOJFDELFWHFZ-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.16
Rot. Bonds9

About 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 43877987) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID43877987
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC Name3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O3S/c1-17(18-7-3-2-4-8-18)29-25(33)19-9-5-10-21(15-19)30-26(35)31-24(32)11-6-14-34-23-13-12-20(27)16-22(23)28/h2-5,7-10,12-13,15-17H,6,11,14H2,1H3,(H,29,33)(H2,30,31,32,35)
InChIKeyXRBOJFDELFWHFZ-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'}

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Related Compounds

2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935251
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (CID 43877987) is 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1)c1ccccc1.
What is the InChIKey of 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is XRBOJFDELFWHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c1-17(18-7-3-2-4-8-18)29-25(33)19-9-5-10-21(15-19)30-26(35)31-24(32)11-6-14-34-23-13-12-20(27)16-22(23)28/h2-5,7-10,12-13,15-17H,6,11,14H2,1H3,(H,29,33)(H2,30,31,32,35).
What are the key properties of 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
3-[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 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43877987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).