2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide

C12H14F2N2O2S — CID 107935290

IUPAC2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOCC2CO)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19)
InChIKeyIWLVZERSFJFDOO-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.80
Rot. Bonds3

About 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide

2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (PubChem CID 107935290) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
PubChem CID107935290
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOCC2CO)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19)
InChIKeyIWLVZERSFJFDOO-UHFFFAOYSA-N
XLogP0.80
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.80
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

2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
CID 107935188
[4-(2-chlorophenyl)morpholin-3-yl]methanol
CID 117009212
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
N'-hydroxy-3-[3-(hydroxymethyl)morpholin-4-yl]pyridine-4-carboximidamide
CID 136952016
(4-phenylmorpholin-3-yl)methanol
CID 91802000
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
(1S)-1-[2-fluoro-6-[3-(hydroxymethyl)morpholin-4-yl]phenyl]ethanol
CID 104877438
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
[4-(3-chloro-4-fluorophenyl)morpholin-3-yl]methanol
CID 117009219
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide (CID 107935290) is 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCOCC2CO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
The InChIKey is IWLVZERSFJFDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-10-8(12(15)19)1-2-9(11(10)14)16-3-4-18-6-7(16)5-17/h1-2,7,17H,3-6H2,(H2,15,19).
What are the key properties of 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide?
2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide has a molecular weight of 288.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-(hydroxymethyl)morpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 107935290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).