1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C26H37N3O2S — CID 17065882

IUPAC1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(Cc2cccc(OC)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C26H37N3O2S/c1-25(2)15-21(16-26(3,4)28-25)27-24(32)29(17-19-10-12-22(30-5)13-11-19)18-20-8-7-9-23(14-20)31-6/h7-14,21,28H,15-18H2,1-6H3,(H,27,32)
InChIKeyUDNJLQWCYLYZOH-UHFFFAOYSA-N
MW455.67 g/mol
LogP4.89
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065882) has the molecular formula C26H37N3O2S and a molecular weight of 455.67 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065882
Molecular FormulaC26H37N3O2S
Molecular Weight455.67 g/mol
Exact Mass455.26
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(Cc2cccc(OC)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C26H37N3O2S/c1-25(2)15-21(16-26(3,4)28-25)27-24(32)29(17-19-10-12-22(30-5)13-11-19)18-20-8-7-9-23(14-20)31-6/h7-14,21,28H,15-18H2,1-6H3,(H,27,32)
InChIKeyUDNJLQWCYLYZOH-UHFFFAOYSA-N
XLogP4.89
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
CID 17066026
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
N-[(4-methoxyphenyl)methyl]-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 2215150
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065996
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065882) is 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is COc1ccc(CN(Cc2cccc(OC)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is UDNJLQWCYLYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-25(2)15-21(16-26(3,4)28-25)27-24(32)29(17-19-10-12-22(30-5)13-11-19)18-20-8-7-9-23(14-20)31-6/h7-14,21,28H,15-18H2,1-6H3,(H,27,32).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 455.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).