2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide

C13H16F2N2O2S — CID 107935325

IUPAC2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2F)CC(CO)O1
InChIInChI=1S/C13H16F2N2O2S/c1-7-4-17(5-8(6-18)19-7)10-3-2-9(13(16)20)11(14)12(10)15/h2-3,7-8,18H,4-6H2,1H3,(H2,16,20)
InChIKeySQLXGZNAKCQXJN-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.18
Rot. Bonds3

About 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide

2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 107935325) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID107935325
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2F)CC(CO)O1
InChIInChI=1S/C13H16F2N2O2S/c1-7-4-17(5-8(6-18)19-7)10-3-2-9(13(16)20)11(14)12(10)15/h2-3,7-8,18H,4-6H2,1H3,(H2,16,20)
InChIKeySQLXGZNAKCQXJN-UHFFFAOYSA-N
XLogP1.18
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.18
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-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 102932907
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
[4-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102935226
[4-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102932063
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
[4-(2-amino-3-pyridinyl)-6-methylmorpholin-2-yl]methanol
CID 102932034
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
[4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylmorpholin-2-yl]methanol
CID 102931988
[4-[4-(aminomethyl)-2,6-difluorophenyl]-6-methylmorpholin-2-yl]methanol
CID 102932075

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide (CID 107935325) is 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)c(F)c2F)CC(CO)O1.
What is the InChIKey of 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is SQLXGZNAKCQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-7-4-17(5-8(6-18)19-7)10-3-2-9(13(16)20)11(14)12(10)15/h2-3,7-8,18H,4-6H2,1H3,(H2,16,20).
What are the key properties of 2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide?
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 302.35 g/mol, XLogP of 1.18, 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-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 107935325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).