1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide

C12H15FN2O2S2 — CID 87457594

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(N)=S)C2)c(F)c1
InChIInChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)
InChIKeyJFKNEQXTFAVMKL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.34
Rot. Bonds3

About 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide

1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide (PubChem CID 87457594) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
PubChem CID87457594
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(N)=S)C2)c(F)c1
InChIInChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18)
InChIKeyJFKNEQXTFAVMKL-UHFFFAOYSA-N
XLogP1.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457593
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium
CID 145256956
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
CID 115314626
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
1-(2-amino-4-methylsulfonylphenyl)-N-methylpiperidine-3-carboxamide
CID 103194330
2-[4-(difluoromethoxy)phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)morpholine
CID 139001685
propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 25065889
propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 25066320
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidine-4-carboxamide
CID 43188807
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
CID 39426242

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide (CID 87457594) is 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide is CS(=O)(=O)c1ccc(N2CCC(C(N)=S)C2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
The InChIKey is JFKNEQXTFAVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c1-19(16,17)9-2-3-11(10(13)6-9)15-5-4-8(7-15)12(14)18/h2-3,6,8H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide?
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide is sourced from PubChem (CID 87457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).