3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide

C12H17N3O4S2 — CID 106597647

IUPAC3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
SMILESCC1COC(CO)CN1S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H17N3O4S2/c1-8-7-19-9(6-16)5-15(8)21(17,18)10-3-2-4-14-11(10)12(13)20/h2-4,8-9,16H,5-7H2,1H3,(H2,13,20)
InChIKeyYOFKEUYRXFFOBV-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.51
Rot. Bonds4

About 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide

3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide (PubChem CID 106597647) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
PubChem CID106597647
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
SMILESCC1COC(CO)CN1S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H17N3O4S2/c1-8-7-19-9(6-16)5-15(8)21(17,18)10-3-2-4-14-11(10)12(13)20/h2-4,8-9,16H,5-7H2,1H3,(H2,13,20)
InChIKeyYOFKEUYRXFFOBV-UHFFFAOYSA-N
XLogP-0.51
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.51
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

[4-(3-chloro-2-fluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219427
3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
[4-(2,5-dichlorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81218776
[4-(5-amino-2-bromophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81205329
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 81203609
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
[4-(2-amino-4-methoxyphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81195535
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 106597893

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide (CID 106597647) is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide is CC1COC(CO)CN1S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide?
The InChIKey is YOFKEUYRXFFOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-8-7-19-9(6-16)5-15(8)21(17,18)10-3-2-4-14-11(10)12(13)20/h2-4,8-9,16H,5-7H2,1H3,(H2,13,20).
What are the key properties of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide?
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide has a molecular weight of 331.42 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106597647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).