N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide

C23H21N3O2S — CID 54781857

IUPACN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-7-6-10-18(13-15)22(28)26-23(29)24-19-11-12-20(16(2)14-19)25-21(27)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,25,27)(H2,24,26,28,29)
InChIKeyVNDAIBWVAOXPCS-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.68
Rot. Bonds4

About N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide

N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 54781857) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
PubChem CID54781857
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-7-6-10-18(13-15)22(28)26-23(29)24-19-11-12-20(16(2)14-19)25-21(27)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,25,27)(H2,24,26,28,29)
InChIKeyVNDAIBWVAOXPCS-UHFFFAOYSA-N
XLogP4.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide 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-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17099680
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-(4-benzamido-3-methylphenyl)-3-methoxybenzamide
CID 1365764
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide (CID 54781857) is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1.
What is the InChIKey of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is VNDAIBWVAOXPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-7-6-10-18(13-15)22(28)26-23(29)24-19-11-12-20(16(2)14-19)25-21(27)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,25,27)(H2,24,26,28,29).
What are the key properties of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide?
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide has a molecular weight of 403.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 54781857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).