1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C14H18FN3OS — CID 2164631

IUPAC1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20)
InChIKeyMDNVYEZBLDNTRF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2164631) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2164631
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20)
InChIKeyMDNVYEZBLDNTRF-UHFFFAOYSA-N
XLogP2.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiohydantoin
CID 700731
N-(4-fluorophenyl)-N'-(3-pyrrolidin-1-ylpropyl)urea
CID 2059381
5-Methyl-3-phenyl-2-thioxoimidazolidin-4-one
CID 2872314
1-(3-Chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2239323
N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)butanamide
CID 4591607
1-[2-(2-Oxopyrrolidin-1-yl)ethyl]-3-phenylthiourea
CID 759774
1-(4-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783214
1-(3-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783218
1-(2-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783219
1-[3-(2-Oxopyrrolidin-1-yl)propyl]-3-phenylthiourea
CID 1916854
N-(2,4-difluorophenyl)-3,3-dimethyl-2-oxoazetidine-1-carbothioamide
CID 2800764
(5S)-3-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7647239

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2164631) is 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is O=C1CCCN1CCCNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is MDNVYEZBLDNTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 295.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).