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

C12H15FN2O2S — CID 81202965

IUPAC2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCOC(CO)C1
InChIInChI=1S/C12H15FN2O2S/c13-9-2-1-3-10(11(9)12(14)18)15-4-5-17-8(6-15)7-16/h1-3,8,16H,4-7H2,(H2,14,18)
InChIKeyKRRJNEHCURUSHH-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.66
Rot. Bonds3

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

2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (PubChem CID 81202965) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
PubChem CID81202965
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCOC(CO)C1
InChIInChI=1S/C12H15FN2O2S/c13-9-2-1-3-10(11(9)12(14)18)15-4-5-17-8(6-15)7-16/h1-3,8,16H,4-7H2,(H2,14,18)
InChIKeyKRRJNEHCURUSHH-UHFFFAOYSA-N
XLogP0.66
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (CID 81202965) is 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCOC(CO)C1.
What is the InChIKey of 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The InChIKey is KRRJNEHCURUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-9-2-1-3-10(11(9)12(14)18)15-4-5-17-8(6-15)7-16/h1-3,8,16H,4-7H2,(H2,14,18).
What are the key properties of 2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
2-fluoro-6-[2-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide has a molecular weight of 270.33 g/mol, XLogP of 0.66, 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)morpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 81202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).