N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide

C29H33N3O2S — CID 54782745

IUPACN-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H33N3O2S/c1-20(2)17-22-13-15-24(16-14-22)21(3)27(33)31-29(35)30-26-12-8-11-25(18-26)28(34)32(4)19-23-9-6-5-7-10-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,30,31,33,35)
InChIKeyIUZYLJDYPPHLKR-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.77
Rot. Bonds8

About N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide

N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide (PubChem CID 54782745) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
PubChem CID54782745
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC NameN-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H33N3O2S/c1-20(2)17-22-13-15-24(16-14-22)21(3)27(33)31-29(35)30-26-12-8-11-25(18-26)28(34)32(4)19-23-9-6-5-7-10-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,30,31,33,35)
InChIKeyIUZYLJDYPPHLKR-UHFFFAOYSA-N
XLogP5.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]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-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 26163237
N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782752
2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 54782396
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
N-benzyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzamide
CID 54782283
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782363
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The IUPAC name of N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide (CID 54782745) is N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The InChIKey is IUZYLJDYPPHLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-20(2)17-22-13-15-24(16-14-22)21(3)27(33)31-29(35)30-26-12-8-11-25(18-26)28(34)32(4)19-23-9-6-5-7-10-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,30,31,33,35).
What are the key properties of N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide has a molecular weight of 487.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide is sourced from PubChem (CID 54782745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).