1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea

C17H26N2O2S — CID 19650524

IUPAC1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCCCCC2)c(OC)c1
InChIInChI=1S/C17H26N2O2S/c1-20-14-10-11-15(16(12-14)21-2)19-17(22)18-13-8-6-4-3-5-7-9-13/h10-13H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyWSZSXARKWARJSX-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.10
Rot. Bonds4

About 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea

1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 19650524) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID19650524
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCCCCC2)c(OC)c1
InChIInChI=1S/C17H26N2O2S/c1-20-14-10-11-15(16(12-14)21-2)19-17(22)18-13-8-6-4-3-5-7-9-13/h10-13H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyWSZSXARKWARJSX-UHFFFAOYSA-N
XLogP4.10
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7450087
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1,2-dicyclohexyl-3-(2,4-dimethoxyphenyl)guanidine
CID 23627147
N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
N-cyclohexyl-N'-(2,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108959041
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
3-N-cyclohexyl-1-N-(2,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109052232
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea (CID 19650524) is 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NC2CCCCCCC2)c(OC)c1.
What is the InChIKey of 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is WSZSXARKWARJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-20-14-10-11-15(16(12-14)21-2)19-17(22)18-13-8-6-4-3-5-7-9-13/h10-13H,3-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea?
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 322.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19650524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).