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

C13H17FN2O2S — CID 102932892

IUPAC5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(F)cc2C(N)=S)CC(CO)O1
InChIInChI=1S/C13H17FN2O2S/c1-8-5-16(6-10(7-17)18-8)12-3-2-9(14)4-11(12)13(15)19/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyYNHCXUCIRKVLIZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.05
Rot. Bonds3

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

5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 102932892) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID102932892
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(F)cc2C(N)=S)CC(CO)O1
InChIInChI=1S/C13H17FN2O2S/c1-8-5-16(6-10(7-17)18-8)12-3-2-9(14)4-11(12)13(15)19/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyYNHCXUCIRKVLIZ-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 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide (CID 102932892) is 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide is CC1CN(c2ccc(F)cc2C(N)=S)CC(CO)O1.
What is the InChIKey of 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is YNHCXUCIRKVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-8-5-16(6-10(7-17)18-8)12-3-2-9(14)4-11(12)13(15)19/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19).
What are the key properties of 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
5-fluoro-2-[2-(hydroxymethyl)-6-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 5-fluoro-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 102932892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).