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

C25H24ClN3O2S — CID 174979298

IUPAC4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H24ClN3O2S/c1-25(2,3)18-8-4-16(5-9-18)23(31)29-24(32)28-21-14-12-20(13-15-21)27-22(30)17-6-10-19(26)11-7-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeyHRSBRGVBRCGDDY-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.02
Rot. Bonds4

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

4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 174979298) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID174979298
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H24ClN3O2S/c1-25(2,3)18-8-4-16(5-9-18)23(31)29-24(32)28-21-14-12-20(13-15-21)27-22(30)17-6-10-19(26)11-7-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeyHRSBRGVBRCGDDY-UHFFFAOYSA-N
XLogP6.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.02
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-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide (CID 174979298) is 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is HRSBRGVBRCGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-25(2,3)18-8-4-16(5-9-18)23(31)29-24(32)28-21-14-12-20(13-15-21)27-22(30)17-6-10-19(26)11-7-17/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32).
What are the key properties of 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 466.01 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 174979298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).