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

C14H19FN2O2S — CID 114776979

IUPAC5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(F)cc2C(N)=S)CC(CO)O1
InChIInChI=1S/C14H19FN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-4-3-9(15)5-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20)
InChIKeyZFTVKHLDDPTGQA-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.44
Rot. Bonds3

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

5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 114776979) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
PubChem CID114776979
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(F)cc2C(N)=S)CC(CO)O1
InChIInChI=1S/C14H19FN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-4-3-9(15)5-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20)
InChIKeyZFTVKHLDDPTGQA-UHFFFAOYSA-N
XLogP1.44
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.44
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 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide (CID 114776979) is 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide is CC1(C)CN(c2ccc(F)cc2C(N)=S)CC(CO)O1.
What is the InChIKey of 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is ZFTVKHLDDPTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-4-3-9(15)5-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20).
What are the key properties of 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 298.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 114776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).