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

C23H26FN3OS — CID 100757700

IUPAC1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C23H26FN3OS/c24-18-7-5-17(6-8-18)23(13-1-2-14-23)16-25-22(29)26-19-9-11-20(12-10-19)27-15-3-4-21(27)28/h5-12H,1-4,13-16H2,(H2,25,26,29)
InChIKeyPKBOLGIVLQXTFZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.75
Rot. Bonds5

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

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100757700) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100757700
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C23H26FN3OS/c24-18-7-5-17(6-8-18)23(13-1-2-14-23)16-25-22(29)26-19-9-11-20(12-10-19)27-15-3-4-21(27)28/h5-12H,1-4,13-16H2,(H2,25,26,29)
InChIKeyPKBOLGIVLQXTFZ-UHFFFAOYSA-N
XLogP4.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757469
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658
1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757628
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
2-(4-fluorophenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687249
1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757582
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 17431388
2-(4-fluorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8747158
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100757700) is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is PKBOLGIVLQXTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c24-18-7-5-17(6-8-18)23(13-1-2-14-23)16-25-22(29)26-19-9-11-20(12-10-19)27-15-3-4-21(27)28/h5-12H,1-4,13-16H2,(H2,25,26,29).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 411.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100757700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).