1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea

C25H34N2O2S — CID 17065510

IUPAC1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CN(Cc2ccccc2)C(=S)NC2CCCCCCC2)c1OC
InChIInChI=1S/C25H34N2O2S/c1-28-23-17-11-14-21(24(23)29-2)19-27(18-20-12-7-6-8-13-20)25(30)26-22-15-9-4-3-5-10-16-22/h6-8,11-14,17,22H,3-5,9-10,15-16,18-19H2,1-2H3,(H,26,30)
InChIKeyNQAWYAFWJAZAJH-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.69
Rot. Bonds7

About 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea

1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea (PubChem CID 17065510) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
PubChem CID17065510
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CN(Cc2ccccc2)C(=S)NC2CCCCCCC2)c1OC
InChIInChI=1S/C25H34N2O2S/c1-28-23-17-11-14-21(24(23)29-2)19-27(18-20-12-7-6-8-13-20)25(30)26-22-15-9-4-3-5-10-16-22/h6-8,11-14,17,22H,3-5,9-10,15-16,18-19H2,1-2H3,(H,26,30)
InChIKeyNQAWYAFWJAZAJH-UHFFFAOYSA-N
XLogP5.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
CID 17065473
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 3396984
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169358
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 17065643
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-cycloheptylacetamide
CID 113162917

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea (CID 17065510) is 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea is COc1cccc(CN(Cc2ccccc2)C(=S)NC2CCCCCCC2)c1OC.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The InChIKey is NQAWYAFWJAZAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-28-23-17-11-14-21(24(23)29-2)19-27(18-20-12-7-6-8-13-20)25(30)26-22-15-9-4-3-5-10-16-22/h6-8,11-14,17,22H,3-5,9-10,15-16,18-19H2,1-2H3,(H,26,30).
What are the key properties of 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea has a molecular weight of 426.63 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17065510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).