2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide

C26H27N3O3S — CID 19628513

IUPAC2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-2-17-27-24(30)20-12-6-8-14-22(20)28-26(33)29-25(31)21-13-7-9-15-23(21)32-18-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyHSNWRNRYGAJOAM-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.57
Rot. Bonds9

About 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide

2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide (PubChem CID 19628513) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
PubChem CID19628513
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-2-17-27-24(30)20-12-6-8-14-22(20)28-26(33)29-25(31)21-13-7-9-15-23(21)32-18-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyHSNWRNRYGAJOAM-UHFFFAOYSA-N
XLogP4.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.57
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-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The IUPAC name of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide (CID 19628513) is 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide.
What is the SMILES notation for 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The canonical SMILES for 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide is CCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The InChIKey is HSNWRNRYGAJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-17-27-24(30)20-12-6-8-14-22(20)28-26(33)29-25(31)21-13-7-9-15-23(21)32-18-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of 2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide has a molecular weight of 461.59 g/mol, XLogP of 4.57, 9 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]-N-propylbenzamide is sourced from PubChem (CID 19628513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).