1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C29H43N3OS — CID 17382517

IUPAC1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCOc1ccccc1CN(C(=S)Nc1cccc(C)c1C(C)C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H43N3OS/c1-9-33-25-16-11-10-14-22(25)19-32(23-17-28(5,6)31-29(7,8)18-23)27(34)30-24-15-12-13-21(4)26(24)20(2)3/h10-16,20,23,31H,9,17-19H2,1-8H3,(H,30,34)
InChIKeyPXIBSFUTLGBRSN-UHFFFAOYSA-N
MW481.75 g/mol
LogP7.03
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17382517) has the molecular formula C29H43N3OS and a molecular weight of 481.75 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17382517
Molecular FormulaC29H43N3OS
Molecular Weight481.75 g/mol
Exact Mass481.31
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCOc1ccccc1CN(C(=S)Nc1cccc(C)c1C(C)C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H43N3OS/c1-9-33-25-16-11-10-14-22(25)19-32(23-17-28(5,6)31-29(7,8)18-23)27(34)30-24-15-12-13-21(4)26(24)20(2)3/h10-16,20,23,31H,9,17-19H2,1-8H3,(H,30,34)
InChIKeyPXIBSFUTLGBRSN-UHFFFAOYSA-N
XLogP7.03
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 23098510
3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371039
1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
CID 3540199
N-[(2-ethoxyphenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338584
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
CID 17376955
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4120176
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
1-(2-ethoxyphenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133207092
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17382517) is 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CCOc1ccccc1CN(C(=S)Nc1cccc(C)c1C(C)C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is PXIBSFUTLGBRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3OS/c1-9-33-25-16-11-10-14-22(25)19-32(23-17-28(5,6)31-29(7,8)18-23)27(34)30-24-15-12-13-21(4)26(24)20(2)3/h10-16,20,23,31H,9,17-19H2,1-8H3,(H,30,34).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 481.75 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17382517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).