3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C24H39N3O3S — CID 17065621

IUPAC3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C24H39N3O3S/c1-28-22-11-10-20(18-23(22)29-2)19-27(13-12-26-14-16-30-17-15-26)24(31)25-21-8-6-4-3-5-7-9-21/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H,25,31)
InChIKeyLEJYXCOWKQBZBM-UHFFFAOYSA-N
MW449.66 g/mol
LogP3.83
Rot. Bonds8

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

3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 17065621) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID17065621
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Name3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C24H39N3O3S/c1-28-22-11-10-20(18-23(22)29-2)19-27(13-12-26-14-16-30-17-15-26)24(31)25-21-8-6-4-3-5-7-9-21/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H,25,31)
InChIKeyLEJYXCOWKQBZBM-UHFFFAOYSA-N
XLogP3.83
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 17065643
3-cycloheptyl-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4188209
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065692
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1136959
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
3-cyclohexyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3572608

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 17065621) is 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)NC2CCCCCCC2)cc1OC.
What is the InChIKey of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is LEJYXCOWKQBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-28-22-11-10-20(18-23(22)29-2)19-27(13-12-26-14-16-30-17-15-26)24(31)25-21-8-6-4-3-5-7-9-21/h10-11,18,21H,3-9,12-17,19H2,1-2H3,(H,25,31).
What are the key properties of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 449.66 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 17065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).