N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide

C21H25N3O3S — CID 4926914

IUPACN-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-13-9-7-11-15(17)18(25)23-20(28)22-16-12-8-6-10-14(16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyQANWTXREKOHVCZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds5

About N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide

N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4926914) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4926914
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-13-9-7-11-15(17)18(25)23-20(28)22-16-12-8-6-10-14(16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyQANWTXREKOHVCZ-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
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

2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
2-ethoxy-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 4926717
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
N-(2-cyanopropan-2-yl)-2-ethoxybenzamide
CID 54904382

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide (CID 4926914) is N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide is CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is QANWTXREKOHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-17-13-9-7-11-15(17)18(25)23-20(28)22-16-12-8-6-10-14(16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28).
What are the key properties of N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide?
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).