N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide

C18H18N2O3S — CID 4530802

IUPACN-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C18H18N2O3S/c1-3-23-16-9-5-7-14(11-16)17(22)20-18(24)19-15-8-4-6-13(10-15)12(2)21/h4-11H,3H2,1-2H3,(H2,19,20,22,24)
InChIKeyNKIFDEXQPXCQOF-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.41
Rot. Bonds5

About N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide

N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide (PubChem CID 4530802) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
PubChem CID4530802
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C18H18N2O3S/c1-3-23-16-9-5-7-14(11-16)17(22)20-18(24)19-15-8-4-6-13(10-15)12(2)21/h4-11H,3H2,1-2H3,(H2,19,20,22,24)
InChIKeyNKIFDEXQPXCQOF-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.41
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

3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide (CID 4530802) is N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide?
The InChIKey is NKIFDEXQPXCQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-23-16-9-5-7-14(11-16)17(22)20-18(24)19-15-8-4-6-13(10-15)12(2)21/h4-11H,3H2,1-2H3,(H2,19,20,22,24).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide?
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4530802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).