N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

C26H27N3O3S — CID 17045880

IUPACN-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-17(2)32-23-16-10-8-14-21(23)25(31)29-26(33)28-22-15-9-7-13-20(22)24(30)27-18(3)19-11-5-4-6-12-19/h4-18H,1-3H3,(H,27,30)(H2,28,29,31,33)
InChIKeyAJZBNAPYYFOFRJ-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.09
Rot. Bonds7

About N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17045880) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID17045880
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-17(2)32-23-16-10-8-14-21(23)25(31)29-26(33)28-22-15-9-7-13-20(22)24(30)27-18(3)19-11-5-4-6-12-19/h4-18H,1-3H3,(H,27,30)(H2,28,29,31,33)
InChIKeyAJZBNAPYYFOFRJ-UHFFFAOYSA-N
XLogP5.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.09
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-[(1R)-1-phenylethyl]-2-propan-2-yloxybenzamide
CID 92666015
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
N-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4935194
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 46760897
N-propan-2-yl-2-[(2-propan-2-yloxybenzoyl)amino]benzamide
CID 17045597
2-[(2-methoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 100747177
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
2-[2-(2-methoxyphenoxy)propanoylamino]-N-(1-phenylethyl)benzamide
CID 4943270
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045876
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 17045880) is N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is CC(C)Oc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is AJZBNAPYYFOFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17(2)32-23-16-10-8-14-21(23)25(31)29-26(33)28-22-15-9-7-13-20(22)24(30)27-18(3)19-11-5-4-6-12-19/h4-18H,1-3H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 461.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).