2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C23H21N3O3S — CID 19628378

IUPAC2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-21(27)17-10-4-6-12-19(17)25-23(30)26-22(28)18-11-5-7-13-20(18)29-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30)
InChIKeyUHVHEFXETIBIIA-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.53
Rot. Bonds7

About 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 19628378) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID19628378
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-21(27)17-10-4-6-12-19(17)25-23(30)26-22(28)18-11-5-7-13-20(18)29-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30)
InChIKeyUHVHEFXETIBIIA-UHFFFAOYSA-N
XLogP3.53
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.53
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-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 19628378) is 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is NC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is UHVHEFXETIBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-21(27)17-10-4-6-12-19(17)25-23(30)26-22(28)18-11-5-7-13-20(18)29-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,27)(H2,25,26,28,30).
What are the key properties of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 19628378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).