2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide

C13H17FN2O2S — CID 81203499

IUPAC2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-8-7-18-9(6-17)5-16(8)11-4-2-3-10(14)12(11)13(15)19/h2-4,8-9,17H,5-7H2,1H3,(H2,15,19)
InChIKeyBONHWLAXYMPATL-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.05
Rot. Bonds3

About 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide

2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 81203499) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID81203499
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-8-7-18-9(6-17)5-16(8)11-4-2-3-10(14)12(11)13(15)19/h2-4,8-9,17H,5-7H2,1H3,(H2,15,19)
InChIKeyBONHWLAXYMPATL-UHFFFAOYSA-N
XLogP1.05
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (CID 81203499) is 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is CC1COC(CO)CN1c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is BONHWLAXYMPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-8-7-18-9(6-17)5-16(8)11-4-2-3-10(14)12(11)13(15)19/h2-4,8-9,17H,5-7H2,1H3,(H2,15,19).
What are the key properties of 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 284.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 81203499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).