3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide

C12H18N4O2S — CID 114776973

IUPAC3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide
SMILESCC1(C)CN(c2nccnc2C(N)=S)CC(CO)O1
InChIInChI=1S/C12H18N4O2S/c1-12(2)7-16(5-8(6-17)18-12)11-9(10(13)19)14-3-4-15-11/h3-4,8,17H,5-7H2,1-2H3,(H2,13,19)
InChIKeyFRCSNCFYGLWLQJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.09
Rot. Bonds3

About 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide

3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide (PubChem CID 114776973) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide
PubChem CID114776973
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide
SMILESCC1(C)CN(c2nccnc2C(N)=S)CC(CO)O1
InChIInChI=1S/C12H18N4O2S/c1-12(2)7-16(5-8(6-17)18-12)11-9(10(13)19)14-3-4-15-11/h3-4,8,17H,5-7H2,1-2H3,(H2,13,19)
InChIKeyFRCSNCFYGLWLQJ-UHFFFAOYSA-N
XLogP0.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbonitrile
CID 114776876
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyridine-3-carboxylic acid
CID 114777180
[4-(2-amino-5-fluoropyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114782748
[6,6-dimethyl-4-(3-methylsulfonyl-2-pyridinyl)morpholin-2-yl]methanol
CID 114779341
4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114903570
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
[4-(6-amino-5-propan-2-ylpyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114782706
3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyridine-4-carboxylic acid
CID 105382742
[6,6-dimethyl-4-(1-methylimidazol-2-yl)morpholin-2-yl]methanol
CID 114779352
[4-(3-amino-6-chloro-2-pyridinyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114776247
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114776969
[4-(4-chlorophthalazin-1-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777898

Frequently Asked Questions

What is the IUPAC name of 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide?
The IUPAC name of 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide (CID 114776973) is 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide is CC1(C)CN(c2nccnc2C(N)=S)CC(CO)O1.
What is the InChIKey of 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide?
The InChIKey is FRCSNCFYGLWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-12(2)7-16(5-8(6-17)18-12)11-9(10(13)19)14-3-4-15-11/h3-4,8,17H,5-7H2,1-2H3,(H2,13,19).
What are the key properties of 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide?
3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide has a molecular weight of 282.37 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide is sourced from PubChem (CID 114776973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).