N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide

C23H21N3O3S — CID 4930662

IUPACN-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-29-20-14-8-6-12-18(20)22(28)26-23(30)25-19-13-7-5-11-17(19)21(27)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyNVIICNIRASOBJD-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.75
Rot. Bonds6

About N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide

N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4930662) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4930662
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-29-20-14-8-6-12-18(20)22(28)26-23(30)25-19-13-7-5-11-17(19)21(27)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyNVIICNIRASOBJD-UHFFFAOYSA-N
XLogP3.75
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
CID 7977743
2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
N-[2-(benzylcarbamoyl)phenyl]-2,4-dimethoxybenzamide
CID 3662059
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide (CID 4930662) is N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide is COc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is NVIICNIRASOBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-20-14-8-6-12-18(20)22(28)26-23(30)25-19-13-7-5-11-17(19)21(27)24-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide?
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4930662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).