2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide

C13H16BrFN2OS — CID 107535450

IUPAC2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CCO)C2)c(F)c1Br
InChIInChI=1S/C13H16BrFN2OS/c14-11-9(13(16)19)1-2-10(12(11)15)17-5-3-8(7-17)4-6-18/h1-2,8,18H,3-7H2,(H2,16,19)
InChIKeySLHCCJYNGDHMCB-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.43
Rot. Bonds4

About 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide

2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 107535450) has the molecular formula C13H16BrFN2OS and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID107535450
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC Name2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(CCO)C2)c(F)c1Br
InChIInChI=1S/C13H16BrFN2OS/c14-11-9(13(16)19)1-2-10(12(11)15)17-5-3-8(7-17)4-6-18/h1-2,8,18H,3-7H2,(H2,16,19)
InChIKeySLHCCJYNGDHMCB-UHFFFAOYSA-N
XLogP2.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
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-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 114797684
2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
CID 114796896

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 107535450) is 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCC(CCO)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is SLHCCJYNGDHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c14-11-9(13(16)19)1-2-10(12(11)15)17-5-3-8(7-17)4-6-18/h1-2,8,18H,3-7H2,(H2,16,19).
What are the key properties of 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 347.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107535450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).