N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide

C21H25N3O3S — CID 4936541

IUPACN-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)24-19(26)16-7-5-6-8-17(16)22-20(28)23-18(25)13-14-9-11-15(27-4)12-10-14/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyUAJVSSJGNHXIQL-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.28
Rot. Bonds5

About N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide

N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 4936541) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID4936541
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)24-19(26)16-7-5-6-8-17(16)22-20(28)23-18(25)13-14-9-11-15(27-4)12-10-14/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyUAJVSSJGNHXIQL-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
2-(4-methoxyphenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]acetamide
CID 17131022
2-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 17098246
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 916544
N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4936533
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
N-[(3-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4939160
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] 2-(4-methoxyphenyl)acetate
CID 8011578

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide (CID 4936541) is N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide is COc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is UAJVSSJGNHXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)24-19(26)16-7-5-6-8-17(16)22-20(28)23-18(25)13-14-9-11-15(27-4)12-10-14/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,28).
What are the key properties of N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.28, 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-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4936541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).