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

C15H20FN3OS — CID 43076606

IUPAC1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C15H20FN3OS/c1-2-3-8-17-15(21)18-11-6-7-12(16)13(10-11)19-9-4-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,21)
InChIKeyMRHSMMACRKJYPM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.04
Rot. Bonds5

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

1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 43076606) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID43076606
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C15H20FN3OS/c1-2-3-8-17-15(21)18-11-6-7-12(16)13(10-11)19-9-4-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,21)
InChIKeyMRHSMMACRKJYPM-UHFFFAOYSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.04
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

1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
CID 43076575
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-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 43076606) is 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CCCCNC(=S)Nc1ccc(F)c(N2CCCC2=O)c1.
What is the InChIKey of 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is MRHSMMACRKJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-2-3-8-17-15(21)18-11-6-7-12(16)13(10-11)19-9-4-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H2,17,18,21).
What are the key properties of 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 309.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 43076606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).