4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide

C21H25N3O2S — CID 17231496

IUPAC4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)16-10-6-14(7-11-16)18(25)23-20(27)22-17-12-8-15(9-13-17)19(26)24(4)5/h6-13H,1-5H3,(H2,22,23,25,27)
InChIKeyOMNIWWOOKRVXGL-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.81
Rot. Bonds3

About 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17231496) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17231496
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)16-10-6-14(7-11-16)18(25)23-20(27)22-17-12-8-15(9-13-17)19(26)24(4)5/h6-13H,1-5H3,(H2,22,23,25,27)
InChIKeyOMNIWWOOKRVXGL-UHFFFAOYSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17231496) is 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide is CN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OMNIWWOOKRVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)16-10-6-14(7-11-16)18(25)23-20(27)22-17-12-8-15(9-13-17)19(26)24(4)5/h6-13H,1-5H3,(H2,22,23,25,27).
What are the key properties of 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17231496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).