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

C21H25N3O2S — CID 26164162

IUPACN-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O2S/c1-14-7-5-6-8-16(14)13-18(25)23-20(27)22-17-11-9-15(10-12-17)19(26)24-21(2,3)4/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,27)
InChIKeyVENWXZLCVYJSEI-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.58
Rot. Bonds4

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

N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26164162) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26164162
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O2S/c1-14-7-5-6-8-16(14)13-18(25)23-20(27)22-17-11-9-15(10-12-17)19(26)24-21(2,3)4/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,27)
InChIKeyVENWXZLCVYJSEI-UHFFFAOYSA-N
XLogP3.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164225
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164219
N-[(4-iodophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163737
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 26164336
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
N-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26164149
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
N-tert-butyl-4-[[2-(2-ethylphenoxy)acetyl]amino]benzamide
CID 55549107

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (CID 26164162) is N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is Cc1ccccc1CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is VENWXZLCVYJSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-7-5-6-8-16(14)13-18(25)23-20(27)22-17-11-9-15(10-12-17)19(26)24-21(2,3)4/h5-12H,13H2,1-4H3,(H,24,26)(H2,22,23,25,27).
What are the key properties of N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26164162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).