N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide

C26H27N3O4S — CID 17353821

IUPACN-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-29(26(34)28-24(30)20-12-14-21(15-13-20)33-17-16-32-2)23-11-7-6-10-22(23)25(31)27-18-19-8-4-3-5-9-19/h3-15H,16-18H2,1-2H3,(H,27,31)(H,28,30,34)
InChIKeyIHIPCJQWNDKXNE-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.79
Rot. Bonds9

About N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide

N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide (PubChem CID 17353821) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
PubChem CID17353821
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-29(26(34)28-24(30)20-12-14-21(15-13-20)33-17-16-32-2)23-11-7-6-10-22(23)25(31)27-18-19-8-4-3-5-9-19/h3-15H,16-18H2,1-2H3,(H,27,31)(H,28,30,34)
InChIKeyIHIPCJQWNDKXNE-UHFFFAOYSA-N
XLogP3.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.79
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-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4947172
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-benzyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 4952787
N-benzyl-2-[methyl-(3-propoxybenzoyl)amino]benzamide
CID 4960086
N-benzyl-2-[(2-butoxybenzoyl)-methylamino]benzamide
CID 4941063
methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
CID 10593410
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide?
The IUPAC name of N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide (CID 17353821) is N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide?
The canonical SMILES for N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide is COCCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide?
The InChIKey is IHIPCJQWNDKXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-29(26(34)28-24(30)20-12-14-21(15-13-20)33-17-16-32-2)23-11-7-6-10-22(23)25(31)27-18-19-8-4-3-5-9-19/h3-15H,16-18H2,1-2H3,(H,27,31)(H,28,30,34).
What are the key properties of N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide?
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide has a molecular weight of 477.59 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide is sourced from PubChem (CID 17353821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).