4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide

C26H26N2O2S — CID 58119294

IUPAC4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O2S/c1-26(2,3)21-13-11-20(12-14-21)24(30)28-25(31)27-22-15-9-18(10-16-22)17-23(29)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H2,27,28,30,31)
InChIKeyNSWSHQQYPOYRNP-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.54
Rot. Bonds5

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

4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide (PubChem CID 58119294) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
PubChem CID58119294
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O2S/c1-26(2,3)21-13-11-20(12-14-21)24(30)28-25(31)27-22-15-9-18(10-16-22)17-23(29)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H2,27,28,30,31)
InChIKeyNSWSHQQYPOYRNP-UHFFFAOYSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.54
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

N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
CID 58119290
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide (CID 58119294) is 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide?
The InChIKey is NSWSHQQYPOYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-26(2,3)21-13-11-20(12-14-21)24(30)28-25(31)27-22-15-9-18(10-16-22)17-23(29)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H2,27,28,30,31).
What are the key properties of 4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide has a molecular weight of 430.57 g/mol, XLogP of 5.54, 5 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-phenacylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 58119294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).