N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C25H25N3O4S — CID 28639081

IUPACN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25N3O4S/c1-31-14-15-32-22-13-6-5-12-21(22)24(30)28-25(33)27-20-11-7-10-19(16-20)23(29)26-17-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDSWMGXGAUUGVSN-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.77
Rot. Bonds9

About N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 28639081) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID28639081
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25N3O4S/c1-31-14-15-32-22-13-6-5-12-21(22)24(30)28-25(33)27-20-11-7-10-19(16-20)23(29)26-17-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyDSWMGXGAUUGVSN-UHFFFAOYSA-N
XLogP3.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
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-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
N-[3-(benzylcarbamoyl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 28638908
N-[3-(benzylcarbamoyl)phenyl]-2-propoxybenzamide
CID 28638895
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[3-(benzylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 28638963
N-[3-(benzylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 28638874
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169334

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 28639081) is N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is DSWMGXGAUUGVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-31-14-15-32-22-13-6-5-12-21(22)24(30)28-25(33)27-20-11-7-10-19(16-20)23(29)26-17-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 28639081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).