1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide

C13H15FN2O2S — CID 102883167

IUPAC1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
SMILESCOc1ccc(C(=O)N2CCCC2C(N)=S)c(F)c1
InChIInChI=1S/C13H15FN2O2S/c1-18-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)19/h4-5,7,11H,2-3,6H2,1H3,(H2,15,19)
InChIKeyVGFKTHRAORUGGA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.73
Rot. Bonds3

About 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide

1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide (PubChem CID 102883167) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
PubChem CID102883167
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
SMILESCOc1ccc(C(=O)N2CCCC2C(N)=S)c(F)c1
InChIInChI=1S/C13H15FN2O2S/c1-18-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)19/h4-5,7,11H,2-3,6H2,1H3,(H2,15,19)
InChIKeyVGFKTHRAORUGGA-UHFFFAOYSA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
CID 107676100
(2R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96533912
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
CID 102883173
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
1-(2-fluoro-4-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195180
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
(2,4-dimethylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103687923
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885409
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103715025
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide (CID 102883167) is 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide is COc1ccc(C(=O)N2CCCC2C(N)=S)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide?
The InChIKey is VGFKTHRAORUGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-18-8-4-5-9(10(14)7-8)13(17)16-6-2-3-11(16)12(15)19/h4-5,7,11H,2-3,6H2,1H3,(H2,15,19).
What are the key properties of 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide?
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide has a molecular weight of 282.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 102883167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).