2-(benzoylcarbamothioylamino)-N-benzylbenzamide

C22H19N3O2S — CID 4930615

IUPAC2-(benzoylcarbamothioylamino)-N-benzylbenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(17-11-5-2-6-12-17)25-22(28)24-19-14-8-7-13-18(19)21(27)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,23,27)(H2,24,25,26,28)
InChIKeyRWJWDTYOYHXYMS-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.74
Rot. Bonds5

About 2-(benzoylcarbamothioylamino)-N-benzylbenzamide

2-(benzoylcarbamothioylamino)-N-benzylbenzamide (PubChem CID 4930615) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(benzoylcarbamothioylamino)-N-benzylbenzamide.

Molecular Properties

Compound Name2-(benzoylcarbamothioylamino)-N-benzylbenzamide
PubChem CID4930615
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-(benzoylcarbamothioylamino)-N-benzylbenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(17-11-5-2-6-12-17)25-22(28)24-19-14-8-7-13-18(19)21(27)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,23,27)(H2,24,25,26,28)
InChIKeyRWJWDTYOYHXYMS-UHFFFAOYSA-N
XLogP3.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzoylcarbamothioylamino)-N-benzylbenzamide 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-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-(benzylcarbamothioyl)benzamide
CID 700976
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693

Frequently Asked Questions

What is the IUPAC name of 2-(benzoylcarbamothioylamino)-N-benzylbenzamide?
The IUPAC name of 2-(benzoylcarbamothioylamino)-N-benzylbenzamide (CID 4930615) is 2-(benzoylcarbamothioylamino)-N-benzylbenzamide.
What is the SMILES notation for 2-(benzoylcarbamothioylamino)-N-benzylbenzamide?
The canonical SMILES for 2-(benzoylcarbamothioylamino)-N-benzylbenzamide is O=C(NC(=S)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzoylcarbamothioylamino)-N-benzylbenzamide?
The InChIKey is RWJWDTYOYHXYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-20(17-11-5-2-6-12-17)25-22(28)24-19-14-8-7-13-18(19)21(27)23-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,23,27)(H2,24,25,26,28).
What are the key properties of 2-(benzoylcarbamothioylamino)-N-benzylbenzamide?
2-(benzoylcarbamothioylamino)-N-benzylbenzamide has a molecular weight of 389.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoylcarbamothioylamino)-N-benzylbenzamide is sourced from PubChem (CID 4930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).