1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C25H42N4O3S — CID 17065944

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1OC
InChIInChI=1S/C25H42N4O3S/c1-24(2)16-20(17-25(3,4)27-24)26-23(33)29(10-9-28-11-13-32-14-12-28)18-19-7-8-21(30-5)22(15-19)31-6/h7-8,15,20,27H,9-14,16-18H2,1-6H3,(H,26,33)
InChIKeyJNNAPAZVJZFPIX-UHFFFAOYSA-N
MW478.70 g/mol
LogP3.02
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065944) has the molecular formula C25H42N4O3S and a molecular weight of 478.70 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065944
Molecular FormulaC25H42N4O3S
Molecular Weight478.70 g/mol
Exact Mass478.30
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1OC
InChIInChI=1S/C25H42N4O3S/c1-24(2)16-20(17-25(3,4)27-24)26-23(33)29(10-9-28-11-13-32-14-12-28)18-19-7-8-21(30-5)22(15-19)31-6/h7-8,15,20,27H,9-14,16-18H2,1-6H3,(H,26,33)
InChIKeyJNNAPAZVJZFPIX-UHFFFAOYSA-N
XLogP3.02
TPSA58.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822
1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066016
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065882
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamate
CID 3784523
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198
1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 17065643
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065944) is 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is JNNAPAZVJZFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3S/c1-24(2)16-20(17-25(3,4)27-24)26-23(33)29(10-9-28-11-13-32-14-12-28)18-19-7-8-21(30-5)22(15-19)31-6/h7-8,15,20,27H,9-14,16-18H2,1-6H3,(H,26,33).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 478.70 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).