N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide

C23H21N3O2S — CID 4949530

IUPACN-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-24-22(28)19-10-6-7-11-20(19)25-23(29)26-21(27)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyBISCPOXHIWSXHX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.23
Rot. Bonds5

About N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide

N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide (PubChem CID 4949530) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
PubChem CID4949530
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-24-22(28)19-10-6-7-11-20(19)25-23(29)26-21(27)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyBISCPOXHIWSXHX-UHFFFAOYSA-N
XLogP4.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-2-[(4-phenylbenzoyl)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-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
N-ethyl-2-[(4-phenylbenzoyl)amino]benzamide
CID 4949283
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide (CID 4949530) is N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide is CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is BISCPOXHIWSXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-24-22(28)19-10-6-7-11-20(19)25-23(29)26-21(27)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 403.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4949530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).