N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C26H27N3O3S — CID 17222182

IUPACN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-4-29(21-13-6-5-7-14-21)25(31)19-11-10-12-20(17-19)27-26(33)28-24(30)22-15-8-9-16-23(22)32-18(2)3/h5-18H,4H2,1-3H3,(H2,27,28,30,33)
InChIKeyVLYBZAVTGLOTBO-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.27
Rot. Bonds7

About N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17222182) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17222182
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1)c1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-4-29(21-13-6-5-7-14-21)25(31)19-11-10-12-20(17-19)27-26(33)28-24(30)22-15-8-9-16-23(22)32-18(2)3/h5-18H,4H2,1-3H3,(H2,27,28,30,33)
InChIKeyVLYBZAVTGLOTBO-UHFFFAOYSA-N
XLogP5.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
5-bromo-N-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 17222041
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
N-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17223224

Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17222182) is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1)c1ccccc1.
What is the InChIKey of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is VLYBZAVTGLOTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-4-29(21-13-6-5-7-14-21)25(31)19-11-10-12-20(17-19)27-26(33)28-24(30)22-15-8-9-16-23(22)32-18(2)3/h5-18H,4H2,1-3H3,(H2,27,28,30,33).
What are the key properties of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 461.59 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17222182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).