2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide

C13H17FN2O2S — CID 107115660

IUPAC2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCOC(CO)C2)c1F
InChIInChI=1S/C13H17FN2O2S/c14-12-9(2-1-3-11(12)13(15)19)6-16-4-5-18-10(7-16)8-17/h1-3,10,17H,4-8H2,(H2,15,19)
InChIKeyNTFUPDUUAWHMEJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.65
Rot. Bonds4

About 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide

2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide (PubChem CID 107115660) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
PubChem CID107115660
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCOC(CO)C2)c1F
InChIInChI=1S/C13H17FN2O2S/c14-12-9(2-1-3-11(12)13(15)19)6-16-4-5-18-10(7-16)8-17/h1-3,10,17H,4-8H2,(H2,15,19)
InChIKeyNTFUPDUUAWHMEJ-UHFFFAOYSA-N
XLogP0.65
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.65
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

5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589
[4-[(2-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79832856
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
[3-[(2-ethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113113
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzonitrile
CID 79833363
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide
CID 114776985

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide (CID 107115660) is 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CCOC(CO)C2)c1F.
What is the InChIKey of 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The InChIKey is NTFUPDUUAWHMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c14-12-9(2-1-3-11(12)13(15)19)6-16-4-5-18-10(7-16)8-17/h1-3,10,17H,4-8H2,(H2,15,19).
What are the key properties of 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide has a molecular weight of 284.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).