1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea

C18H21N3OS — CID 100766059

IUPAC1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESCOc1cccc(NC(=S)NC2(c3ccncc3)CCCC2)c1
InChIInChI=1S/C18H21N3OS/c1-22-16-6-4-5-15(13-16)20-17(23)21-18(9-2-3-10-18)14-7-11-19-12-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,23)
InChIKeyKPUBKMMIFHNZHK-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.85
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea

1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea (PubChem CID 100766059) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
PubChem CID100766059
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESCOc1cccc(NC(=S)NC2(c3ccncc3)CCCC2)c1
InChIInChI=1S/C18H21N3OS/c1-22-16-6-4-5-15(13-16)20-17(23)21-18(9-2-3-10-18)14-7-11-19-12-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,23)
InChIKeyKPUBKMMIFHNZHK-UHFFFAOYSA-N
XLogP3.85
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.85
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-(3-methoxyphenyl)-3-(1-thiophen-2-ylcyclopentyl)thiourea
CID 100766082
1-(6-methoxy-3-pyridinyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100772607
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-[1-(2-chlorophenyl)cyclopentyl]-3-(3-methoxyphenyl)thiourea
CID 100766026
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
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-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea (CID 100766059) is 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea is COc1cccc(NC(=S)NC2(c3ccncc3)CCCC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The InChIKey is KPUBKMMIFHNZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-22-16-6-4-5-15(13-16)20-17(23)21-18(9-2-3-10-18)14-7-11-19-12-8-14/h4-8,11-13H,2-3,9-10H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea is sourced from PubChem (CID 100766059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).