5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide

C11H15N3O2S — CID 115488292

IUPAC5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2COCCO2)cn1
InChIInChI=1S/C11H15N3O2S/c12-11(17)10-2-1-8(5-14-10)13-6-9-7-15-3-4-16-9/h1-2,5,9,13H,3-4,6-7H2,(H2,12,17)
InChIKeyNPHKAXZAAMFXID-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.54
Rot. Bonds4

About 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide

5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide (PubChem CID 115488292) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
PubChem CID115488292
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2COCCO2)cn1
InChIInChI=1S/C11H15N3O2S/c12-11(17)10-2-1-8(5-14-10)13-6-9-7-15-3-4-16-9/h1-2,5,9,13H,3-4,6-7H2,(H2,12,17)
InChIKeyNPHKAXZAAMFXID-UHFFFAOYSA-N
XLogP0.54
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 113320878
2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
CID 62947117
2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
CID 54908353
2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
CID 54908352
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
CID 115488702
5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide
CID 115488450
5-(2-cyclopropylethylamino)pyridine-2-carbothioamide
CID 115488684
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
5-(cyclopropylamino)pyridine-2-carbothioamide
CID 115488040
3-(1,4-dioxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510404
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
5-amino-6-(1,4-dioxan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81440048

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide?
The IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide (CID 115488292) is 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide is NC(=S)c1ccc(NCC2COCCO2)cn1.
What is the InChIKey of 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide?
The InChIKey is NPHKAXZAAMFXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c12-11(17)10-2-1-8(5-14-10)13-6-9-7-15-3-4-16-9/h1-2,5,9,13H,3-4,6-7H2,(H2,12,17).
What are the key properties of 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide?
5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide has a molecular weight of 253.33 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 115488292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).