N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C25H25N3O3S — CID 17231715

IUPACN-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)18-11-13-19(14-12-18)24(30)28-25(32)27-21-8-6-7-20(15-21)26-23(29)16-31-22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyZGBPKAUQEXBIEQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.95
Rot. Bonds7

About N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17231715) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17231715
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)18-11-13-19(14-12-18)24(30)28-25(32)27-21-8-6-7-20(15-21)26-23(29)16-31-22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyZGBPKAUQEXBIEQ-UHFFFAOYSA-N
XLogP4.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.95
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

3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231611
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 39158644
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235868
4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296397
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17231715) is N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1.
What is the InChIKey of N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is ZGBPKAUQEXBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17(2)18-11-13-19(14-12-18)24(30)28-25(32)27-21-8-6-7-20(15-21)26-23(29)16-31-22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17231715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).