4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide

C12H13FN2O3S — CID 107014952

IUPAC4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2c(O)cccc2F)CCO1
InChIInChI=1S/C12H13FN2O3S/c13-7-2-1-3-8(16)10(7)12(17)15-4-5-18-9(6-15)11(14)19/h1-3,9,16H,4-6H2,(H2,14,19)
InChIKeyBGRPSBALCIMZPZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.66
Rot. Bonds2

About 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide

4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide (PubChem CID 107014952) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
PubChem CID107014952
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2c(O)cccc2F)CCO1
InChIInChI=1S/C12H13FN2O3S/c13-7-2-1-3-8(16)10(7)12(17)15-4-5-18-9(6-15)11(14)19/h1-3,9,16H,4-6H2,(H2,14,19)
InChIKeyBGRPSBALCIMZPZ-UHFFFAOYSA-N
XLogP0.66
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
4-(3-bromobenzoyl)morpholine-2-carbothioamide
CID 79674488
4-(3-chloro-4-hydroxybenzoyl)morpholine-2-carbothioamide
CID 79674323
4-(2-hydroxy-3-methoxybenzoyl)morpholine-2-carbothioamide
CID 79674577
4-(3-fluoro-4-methoxybenzoyl)morpholine-2-carbothioamide
CID 79675182
2-carbamothioyl-N-phenylmorpholine-4-carboxamide
CID 79675023
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107014923

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide (CID 107014952) is 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2c(O)cccc2F)CCO1.
What is the InChIKey of 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide?
The InChIKey is BGRPSBALCIMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-7-2-1-3-8(16)10(7)12(17)15-4-5-18-9(6-15)11(14)19/h1-3,9,16H,4-6H2,(H2,14,19).
What are the key properties of 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide?
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide has a molecular weight of 284.31 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 107014952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).