1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea

C26H38N2O2S — CID 17132467

IUPAC1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccccc1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O2S/c1-25(2,3)21-15-20(16-22(23(21)29)26(4,5)6)18-28(24(31)27-13-14-30-7)17-19-11-9-8-10-12-19/h8-12,15-16,29H,13-14,17-18H2,1-7H3,(H,27,31)
InChIKeyUALSNMBQWLYXOY-UHFFFAOYSA-N
MW442.67 g/mol
LogP5.51
Rot. Bonds7

About 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea

1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 17132467) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID17132467
Molecular FormulaC26H38N2O2S
Molecular Weight442.67 g/mol
Exact Mass442.27
IUPAC Name1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccccc1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O2S/c1-25(2,3)21-15-20(16-22(23(21)29)26(4,5)6)18-28(24(31)27-13-14-30-7)17-19-11-9-8-10-12-19/h8-12,15-16,29H,13-14,17-18H2,1-7H3,(H,27,31)
InChIKeyUALSNMBQWLYXOY-UHFFFAOYSA-N
XLogP5.51
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
1-ethyl-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115571943
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354
3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
CID 23370061
1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea
CID 3595130
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea (CID 17132467) is 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N(Cc1ccccc1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is UALSNMBQWLYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-25(2,3)21-15-20(16-22(23(21)29)26(4,5)6)18-28(24(31)27-13-14-30-7)17-19-11-9-8-10-12-19/h8-12,15-16,29H,13-14,17-18H2,1-7H3,(H,27,31).
What are the key properties of 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea?
1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 442.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 17132467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).