5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide

C27H39NO2S — CID 19909148

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
SMILESCC(C)(C)c1cc(CCCCC(=S)N(O)CCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H39NO2S/c1-26(2,3)22-18-21(19-23(25(22)29)27(4,5)6)14-10-11-15-24(31)28(30)17-16-20-12-8-7-9-13-20/h7-9,12-13,18-19,29-30H,10-11,14-17H2,1-6H3
InChIKeyOHHMKNOEFIEQGZ-UHFFFAOYSA-N
MW441.68 g/mol
LogP6.96
Rot. Bonds8

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide

5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide (PubChem CID 19909148) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
PubChem CID19909148
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
SMILESCC(C)(C)c1cc(CCCCC(=S)N(O)CCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H39NO2S/c1-26(2,3)22-18-21(19-23(25(22)29)27(4,5)6)14-10-11-15-24(31)28(30)17-16-20-12-8-7-9-13-20/h7-9,12-13,18-19,29-30H,10-11,14-17H2,1-6H3
InChIKeyOHHMKNOEFIEQGZ-UHFFFAOYSA-N
XLogP6.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
4-butyl-2,6-ditert-butylphenol
CID 158079570
benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
CID 7444512
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
CID 15035271
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 17132467
10-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]decanedihydrazide
CID 87705339
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide (CID 19909148) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide is CC(C)(C)c1cc(CCCCC(=S)N(O)CCc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide?
The InChIKey is OHHMKNOEFIEQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-26(2,3)22-18-21(19-23(25(22)29)27(4,5)6)14-10-11-15-24(31)28(30)17-16-20-12-8-7-9-13-20/h7-9,12-13,18-19,29-30H,10-11,14-17H2,1-6H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide has a molecular weight of 441.68 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide is sourced from PubChem (CID 19909148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).