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

C13H17FN2O2S — CID 81203589

IUPAC5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOC(CO)C1
InChIInChI=1S/C13H17FN2O2S/c14-10-2-1-9(12(5-10)13(15)19)6-16-3-4-18-11(7-16)8-17/h1-2,5,11,17H,3-4,6-8H2,(H2,15,19)
InChIKeyGAEPKVOZSFFRRS-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.65
Rot. Bonds4

About 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide

5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide (PubChem CID 81203589) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
PubChem CID81203589
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOC(CO)C1
InChIInChI=1S/C13H17FN2O2S/c14-10-2-1-9(12(5-10)13(15)19)6-16-3-4-18-11(7-16)8-17/h1-2,5,11,17H,3-4,6-8H2,(H2,15,19)
InChIKeyGAEPKVOZSFFRRS-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

2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
[4-[(2-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79832856
[4-[(4-chloro-2-methylphenyl)methyl]morpholin-2-yl]methanol
CID 91648632
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 81465493
2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]morpholine
CID 81213276
[4-[(4-amino-3-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 81205798

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide (CID 81203589) is 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1CCOC(CO)C1.
What is the InChIKey of 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
The InChIKey is GAEPKVOZSFFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c14-10-2-1-9(12(5-10)13(15)19)6-16-3-4-18-11(7-16)8-17/h1-2,5,11,17H,3-4,6-8H2,(H2,15,19).
What are the key properties of 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide?
5-fluoro-2-[[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 5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 81203589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).