1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea

C15H20FN3O2S — CID 43076575

IUPAC1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C15H20FN3O2S/c1-21-9-3-7-17-15(22)18-11-5-6-12(16)13(10-11)19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22)
InChIKeyARUOCPVDBUAGDJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.28
Rot. Bonds6

About 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea

1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea (PubChem CID 43076575) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
PubChem CID43076575
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C15H20FN3O2S/c1-21-9-3-7-17-15(22)18-11-5-6-12(16)13(10-11)19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22)
InChIKeyARUOCPVDBUAGDJ-UHFFFAOYSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 43076593
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100699224
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea (CID 43076575) is 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is ARUOCPVDBUAGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-21-9-3-7-17-15(22)18-11-5-6-12(16)13(10-11)19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22).
What are the key properties of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea?
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 325.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 43076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).