N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H25N3O3S — CID 17235868

IUPACN-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)31-22-13-11-19(12-14-22)24(30)28-25(32)27-21-10-6-9-20(16-21)26-23(29)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyFWQXZASHGYMMFZ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.78
Rot. Bonds7

About N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17235868) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17235868
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)31-22-13-11-19(12-14-22)24(30)28-25(32)27-21-10-6-9-20(16-21)26-23(29)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyFWQXZASHGYMMFZ-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
2-phenyl-N-(3-propan-2-yloxyphenyl)acetamide
CID 6458056
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17122622
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17235868) is N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1.
What is the InChIKey of N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is FWQXZASHGYMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17(2)31-22-13-11-19(12-14-22)24(30)28-25(32)27-21-10-6-9-20(16-21)26-23(29)15-18-7-4-3-5-8-18/h3-14,16-17H,15H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17235868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).