2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide

C11H13FN2O4S2 — CID 106669519

IUPAC2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C11H13FN2O4S2/c12-6-2-1-3-9(10(6)11(13)19)20(17,18)14-4-7(15)8(16)5-14/h1-3,7-8,15-16H,4-5H2,(H2,13,19)
InChIKeyNDFQJKVLEOGOBM-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.81
Rot. Bonds3

About 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide

2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide (PubChem CID 106669519) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
PubChem CID106669519
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Name2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C11H13FN2O4S2/c12-6-2-1-3-9(10(6)11(13)19)20(17,18)14-4-7(15)8(16)5-14/h1-3,7-8,15-16H,4-5H2,(H2,13,19)
InChIKeyNDFQJKVLEOGOBM-UHFFFAOYSA-N
XLogP-0.81
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 79181214
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 64598521
2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
CID 83016871
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
CID 115407199
2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43093710
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-6-fluoroaniline
CID 115558804
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
(3R,4S)-1-[(2-amino-3-pyridinyl)sulfonyl]pyrrolidine-3,4-diol
CID 107213209
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
CID 60790611
methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
CID 119972305

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide (CID 106669519) is 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1S(=O)(=O)N1CC(O)C(O)C1.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The InChIKey is NDFQJKVLEOGOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c12-6-2-1-3-9(10(6)11(13)19)20(17,18)14-4-7(15)8(16)5-14/h1-3,7-8,15-16H,4-5H2,(H2,13,19).
What are the key properties of 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide has a molecular weight of 320.37 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 106669519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).