N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide

C17H25N3O2S — CID 28639697

IUPACN-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-16(2,3)14(22)19-15(23)18-12-9-7-8-11(10-12)13(21)20-17(4,5)6/h7-10H,1-6H3,(H,20,21)(H2,18,19,22,23)
InChIKeyXOQLIDZLNBZLEP-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.07
Rot. Bonds2

About N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide

N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide (PubChem CID 28639697) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
PubChem CID28639697
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-16(2,3)14(22)19-15(23)18-12-9-7-8-11(10-12)13(21)20-17(4,5)6/h7-10H,1-6H3,(H,20,21)(H2,18,19,22,23)
InChIKeyXOQLIDZLNBZLEP-UHFFFAOYSA-N
XLogP3.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.07
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

N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
N-tert-butyl-3-[(2-methoxyacetyl)amino]benzamide
CID 47251267
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide (CID 28639697) is N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide is CC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide?
The InChIKey is XOQLIDZLNBZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-16(2,3)14(22)19-15(23)18-12-9-7-8-11(10-12)13(21)20-17(4,5)6/h7-10H,1-6H3,(H,20,21)(H2,18,19,22,23).
What are the key properties of N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide?
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide has a molecular weight of 335.47 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 28639697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).