N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H27N3O3S — CID 19628600

IUPACN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C30H27N3O3S/c34-28(25-18-10-11-19-26(25)36-21-20-22-12-4-1-5-13-22)31-30(37)33-32-29(35)27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27H,20-21H2,(H,32,35)(H2,31,33,34,37)
InChIKeyDJBQJCJLRJYNAI-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.78
Rot. Bonds8

About N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628600) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628600
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC NameN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C30H27N3O3S/c34-28(25-18-10-11-19-26(25)36-21-20-22-12-4-1-5-13-22)31-30(37)33-32-29(35)27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27H,20-21H2,(H,32,35)(H2,31,33,34,37)
InChIKeyDJBQJCJLRJYNAI-UHFFFAOYSA-N
XLogP4.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523057
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457

Frequently Asked Questions

What is the IUPAC name of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628600) is N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is DJBQJCJLRJYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c34-28(25-18-10-11-19-26(25)36-21-20-22-12-4-1-5-13-22)31-30(37)33-32-29(35)27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27H,20-21H2,(H,32,35)(H2,31,33,34,37).
What are the key properties of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 509.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).