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

C23H29N3O2S — CID 90932943

IUPAC4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-6-7-20(27)24-18-12-14-19(15-13-18)25-22(29)26-21(28)16-8-10-17(11-9-16)23(2,3)4/h8-15H,5-7H2,1-4H3,(H,24,27)(H2,25,26,28,29)
InChIKeyQPDWKCWACKMRBE-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.24
Rot. Bonds6

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

4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 90932943) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID90932943
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-6-7-20(27)24-18-12-14-19(15-13-18)25-22(29)26-21(28)16-8-10-17(11-9-16)23(2,3)4/h8-15H,5-7H2,1-4H3,(H,24,27)(H2,25,26,28,29)
InChIKeyQPDWKCWACKMRBE-UHFFFAOYSA-N
XLogP5.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.24
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-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride
CID 87174928
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
CID 57400270

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide (CID 90932943) is 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is QPDWKCWACKMRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-6-7-20(27)24-18-12-14-19(15-13-18)25-22(29)26-21(28)16-8-10-17(11-9-16)23(2,3)4/h8-15H,5-7H2,1-4H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of 4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 411.57 g/mol, XLogP of 5.24, 6 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-(pentanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 90932943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).