1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide

C12H13FN2O2S — CID 107676100

IUPAC1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H13FN2O2S/c13-9-6-7(16)3-4-8(9)12(17)15-5-1-2-10(15)11(14)18/h3-4,6,10,16H,1-2,5H2,(H2,14,18)
InChIKeyNDYVBTWNLRODQO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds2

About 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide

1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide (PubChem CID 107676100) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
PubChem CID107676100
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H13FN2O2S/c13-9-6-7(16)3-4-8(9)12(17)15-5-1-2-10(15)11(14)18/h3-4,6,10,16H,1-2,5H2,(H2,14,18)
InChIKeyNDYVBTWNLRODQO-UHFFFAOYSA-N
XLogP1.42
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
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

1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
CID 107722124
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
CID 102883167
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
1-(4-chloro-2-fluorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041508
1-(4-chloro-2-fluorobenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 42948700
1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carbothioamide
CID 81445580
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
1-(2,5-dihydroxybenzoyl)piperidine-2-carboxamide
CID 107722668
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide (CID 107676100) is 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1C(=O)c1ccc(O)cc1F.
What is the InChIKey of 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide?
The InChIKey is NDYVBTWNLRODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-9-6-7(16)3-4-8(9)12(17)15-5-1-2-10(15)11(14)18/h3-4,6,10,16H,1-2,5H2,(H2,14,18).
What are the key properties of 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide?
1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide has a molecular weight of 268.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-hydroxybenzoyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 107676100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).