2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide

C11H12BrFN2O2S — CID 107535489

IUPAC2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O2S/c12-9-5(11(14)18)1-2-6(10(9)13)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2,(H2,14,18)
InChIKeyPZTBNEZEDYMVFE-UHFFFAOYSA-N
MW335.20 g/mol
LogP0.76
Rot. Bonds2

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

2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 107535489) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID107535489
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O2S/c12-9-5(11(14)18)1-2-6(10(9)13)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2,(H2,14,18)
InChIKeyPZTBNEZEDYMVFE-UHFFFAOYSA-N
XLogP0.76
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
CID 107534548

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (CID 107535489) is 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CC(O)C(O)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is PZTBNEZEDYMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c12-9-5(11(14)18)1-2-6(10(9)13)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2,(H2,14,18).
What are the key properties of 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 335.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).