1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea

C24H29N3O2S — CID 100711861

IUPAC1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESO=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C24H29N3O2S/c28-23-10-5-15-27(23)17-19-7-2-1-6-18(19)16-25-24(30)26-20-11-13-22(14-12-20)29-21-8-3-4-9-21/h1-2,6-7,11-14,21H,3-5,8-10,15-17H2,(H2,25,26,30)
InChIKeyCQWUAOUDGNWJPX-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.62
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (PubChem CID 100711861) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
PubChem CID100711861
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESO=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C24H29N3O2S/c28-23-10-5-15-27(23)17-19-7-2-1-6-18(19)16-25-24(30)26-20-11-13-22(14-12-20)29-21-8-3-4-9-21/h1-2,6-7,11-14,21H,3-5,8-10,15-17H2,(H2,25,26,30)
InChIKeyCQWUAOUDGNWJPX-UHFFFAOYSA-N
XLogP4.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.62
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-(4-cyclopentyloxyphenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 100763441
1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711673
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576
1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711943
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974895
(2S)-2-cyclohexyl-3-oxo-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]propanoic acid
CID 125168722
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8500320
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181757
1-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 132651393

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (CID 100711861) is 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is CQWUAOUDGNWJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-23-10-5-15-27(23)17-19-7-2-1-6-18(19)16-25-24(30)26-20-11-13-22(14-12-20)29-21-8-3-4-9-21/h1-2,6-7,11-14,21H,3-5,8-10,15-17H2,(H2,25,26,30).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 423.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 100711861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).