3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea

C22H37N3O2S — CID 17065643

IUPAC3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
SMILESCOc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C22H37N3O2S/c1-24(2)14-15-25(17-18-12-13-20(26-3)21(16-18)27-4)22(28)23-19-10-8-6-5-7-9-11-19/h12-13,16,19H,5-11,14-15,17H2,1-4H3,(H,23,28)
InChIKeyCJGSEBUAQPDNRS-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.05
Rot. Bonds8

About 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea

3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea (PubChem CID 17065643) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
PubChem CID17065643
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
SMILESCOc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1OC
InChIInChI=1S/C22H37N3O2S/c1-24(2)14-15-25(17-18-12-13-20(26-3)21(16-18)27-4)22(28)23-19-10-8-6-5-7-9-11-19/h12-13,16,19H,5-11,14-15,17H2,1-4H3,(H,23,28)
InChIKeyCJGSEBUAQPDNRS-UHFFFAOYSA-N
XLogP4.05
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea (CID 17065643) is 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea is COc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1OC.
What is the InChIKey of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is CJGSEBUAQPDNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-24(2)14-15-25(17-18-12-13-20(26-3)21(16-18)27-4)22(28)23-19-10-8-6-5-7-9-11-19/h12-13,16,19H,5-11,14-15,17H2,1-4H3,(H,23,28).
What are the key properties of 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea?
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 407.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 17065643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).