4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide

C24H24N2O2S — CID 56600775

IUPAC4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIInChI=1S/C24H24N2O2S/c1-24(2,3)19-12-9-17(10-13-19)22(28)26-23(29)25-20-15-18(11-14-21(20)27)16-7-5-4-6-8-16/h4-15,27H,1-3H3,(H2,25,26,28,29)
InChIKeyNWXSBQIEUIWQFI-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.48
Rot. Bonds3

About 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide (PubChem CID 56600775) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
PubChem CID56600775
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIInChI=1S/C24H24N2O2S/c1-24(2,3)19-12-9-17(10-13-19)22(28)26-23(29)25-20-15-18(11-14-21(20)27)16-7-5-4-6-8-16/h4-15,27H,1-3H3,(H2,25,26,28,29)
InChIKeyNWXSBQIEUIWQFI-UHFFFAOYSA-N
XLogP5.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 2905077
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1346607
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide (CID 56600775) is 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3ccccc3)ccc2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide?
The InChIKey is NWXSBQIEUIWQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-24(2,3)19-12-9-17(10-13-19)22(28)26-23(29)25-20-15-18(11-14-21(20)27)16-7-5-4-6-8-16/h4-15,27H,1-3H3,(H2,25,26,28,29).
What are the key properties of 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide has a molecular weight of 404.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 56600775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).