N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide

C28H31N3O3S — CID 4947209

IUPACN-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)26(32)30-28(35)29-24-17-10-8-15-22(24)27(33)31(2)20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H2,29,30,32,35)
InChIKeyAZIBHCPMWQACNL-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.65
Rot. Bonds10

About N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide

N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4947209) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4947209
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)26(32)30-28(35)29-24-17-10-8-15-22(24)27(33)31(2)20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H2,29,30,32,35)
InChIKeyAZIBHCPMWQACNL-UHFFFAOYSA-N
XLogP5.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.65
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'}

Analyze N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]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

N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide (CID 4947209) is N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is AZIBHCPMWQACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)26(32)30-28(35)29-24-17-10-8-15-22(24)27(33)31(2)20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H2,29,30,32,35).
What are the key properties of N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide?
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 489.64 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4947209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).