2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

C13H17FN2O3S2 — CID 64598521

IUPAC2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESCOCC1CCN(S(=O)(=O)c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C13H17FN2O3S2/c1-19-8-9-5-6-16(7-9)21(17,18)11-4-2-3-10(14)12(11)13(15)20/h2-4,9H,5-8H2,1H3,(H2,15,20)
InChIKeyHPSVZZNCYAJRJR-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.12
Rot. Bonds5

About 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 64598521) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID64598521
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESCOCC1CCN(S(=O)(=O)c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C13H17FN2O3S2/c1-19-8-9-5-6-16(7-9)21(17,18)11-4-2-3-10(14)12(11)13(15)20/h2-4,9H,5-8H2,1H3,(H2,15,20)
InChIKeyHPSVZZNCYAJRJR-UHFFFAOYSA-N
XLogP1.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.12
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

1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 79181214
2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 106669519
methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
CID 119972305
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-propylaniline
CID 64583155
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
CID 105118400
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876
3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyridin-4-one
CID 64597440

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (CID 64598521) is 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is COCC1CCN(S(=O)(=O)c2cccc(F)c2C(N)=S)C1.
What is the InChIKey of 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is HPSVZZNCYAJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c1-19-8-9-5-6-16(7-9)21(17,18)11-4-2-3-10(14)12(11)13(15)20/h2-4,9H,5-8H2,1H3,(H2,15,20).
What are the key properties of 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 332.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 64598521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).