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

C21H26N2O3S — CID 100766167

IUPAC1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-17-9-7-16(8-10-17)22-20(27)23-21(12-4-5-13-21)15-6-11-18(25-2)19(14-15)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyXHDZEEMFTSZKGB-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.47
Rot. Bonds6

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

1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 100766167) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
PubChem CID100766167
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-17-9-7-16(8-10-17)22-20(27)23-21(12-4-5-13-21)15-6-11-18(25-2)19(14-15)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyXHDZEEMFTSZKGB-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-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
CID 100769470
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100771765
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766554
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea (CID 100766167) is 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC2(c3ccc(OC)c(OC)c3)CCCC2)cc1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is XHDZEEMFTSZKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-24-17-9-7-16(8-10-17)22-20(27)23-21(12-4-5-13-21)15-6-11-18(25-2)19(14-15)26-3/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea?
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)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-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 100766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).