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

C14H17ClFN3OS — CID 2239323

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3OS/c15-11-9-10(4-5-12(11)16)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyUGERPOYLZLVABK-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.78
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2239323) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2239323
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3OS/c15-11-9-10(4-5-12(11)16)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyUGERPOYLZLVABK-UHFFFAOYSA-N
XLogP2.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2239323) is 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is O=C1CCCN1CCCNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is UGERPOYLZLVABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c15-11-9-10(4-5-12(11)16)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 329.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2239323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).