1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea

C21H26N2O3S — CID 100766554

IUPAC1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(OC)cc3OC)CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-16-8-6-15(7-9-16)21(12-4-5-13-21)23-20(27)22-18-11-10-17(25-2)14-19(18)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyFKOHTYPTHTZOQO-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.47
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea (PubChem CID 100766554) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
PubChem CID100766554
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(OC)cc3OC)CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-16-8-6-15(7-9-16)21(12-4-5-13-21)23-20(27)22-18-11-10-17(25-2)14-19(18)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyFKOHTYPTHTZOQO-UHFFFAOYSA-N
XLogP4.47
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
CID 100766167
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
N-(2,4-dimethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 95905786
1-(8-methoxyquinolin-5-yl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100773012
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647
1-amino-N-(2,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 81167421

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea (CID 100766554) is 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea is COc1ccc(C2(NC(=S)Nc3ccc(OC)cc3OC)CCCC2)cc1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea?
The InChIKey is FKOHTYPTHTZOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-24-16-8-6-15(7-9-16)21(12-4-5-13-21)23-20(27)22-18-11-10-17(25-2)14-19(18)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea has a molecular weight of 386.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100766554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).