4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide

C12H12F2N2OS — CID 134368119

IUPAC4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC(c2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C12H12F2N2OS/c1-15-12(18)16-6-8(4-11(16)17)7-2-9(13)5-10(14)3-7/h2-3,5,8H,4,6H2,1H3,(H,15,18)
InChIKeyDIOSPZDYENQYQJ-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.78
Rot. Bonds1

About 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide

4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide (PubChem CID 134368119) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
PubChem CID134368119
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC(c2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C12H12F2N2OS/c1-15-12(18)16-6-8(4-11(16)17)7-2-9(13)5-10(14)3-7/h2-3,5,8H,4,6H2,1H3,(H,15,18)
InChIKeyDIOSPZDYENQYQJ-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide
CID 90025915
4-(2-Fluorophenyl)pyrrolidin-2-one
CID 4343549
4-(4-Fluorophenyl)pyrrolidin-2-one
CID 5253736
2-Pyrrolidinecarboxamide, 5-((4-fluorophenyl)methyl)-N,3,3-trimethyl-2-oxo-
CID 24845406
4-(3,4-Difluorophenyl)pyrrolidin-2-one
CID 21357395
4-(3-Fluorophenyl)pyrrolidin-2-one
CID 45358772
4-(3,4,5-Trifluorophenyl)pyrrolidin-2-one
CID 66107174
1-N-tert-butyl-4-(3-fluorophenyl)-3-N-propan-2-ylpyrrolidine-1,3-dicarboxamide
CID 71956267
N1-Ethyl-4-(3-fluorophenyl)-N3-propylpyrrolidine-1,3-dicarboxamide
CID 71956274
1-N-ethyl-4-(3-fluorophenyl)-3-N-propan-2-ylpyrrolidine-1,3-dicarboxamide
CID 86771874
4-{1-[2-(4-Fluorophenyl)acetyl]pyrrolidin-3-YL}-N-methylpiperidine-1-carboxamide
CID 91910205
(4R)-4-(4-fluorophenyl)pyrrolidin-2-one
CID 7013194

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide?
The IUPAC name of 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide (CID 134368119) is 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide?
The canonical SMILES for 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide is CNC(=S)N1CC(c2cc(F)cc(F)c2)CC1=O.
What is the InChIKey of 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide?
The InChIKey is DIOSPZDYENQYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-15-12(18)16-6-8(4-11(16)17)7-2-9(13)5-10(14)3-7/h2-3,5,8H,4,6H2,1H3,(H,15,18).
What are the key properties of 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide?
4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide has a molecular weight of 270.30 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide is sourced from PubChem (CID 134368119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).