5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide

C12H17N3OS — CID 113320878

IUPAC5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2CCCCO2)cn1
InChIInChI=1S/C12H17N3OS/c13-12(17)11-5-4-9(7-15-11)14-8-10-3-1-2-6-16-10/h4-5,7,10,14H,1-3,6,8H2,(H2,13,17)
InChIKeyYFYYNZXCFKLVDB-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.70
Rot. Bonds4

About 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide

5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide (PubChem CID 113320878) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
PubChem CID113320878
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCC2CCCCO2)cn1
InChIInChI=1S/C12H17N3OS/c13-12(17)11-5-4-9(7-15-11)14-8-10-3-1-2-6-16-10/h4-5,7,10,14H,1-3,6,8H2,(H2,13,17)
InChIKeyYFYYNZXCFKLVDB-UHFFFAOYSA-N
XLogP1.70
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.70
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

5-(1,4-dioxan-2-ylmethylamino)pyridine-2-carbothioamide
CID 115488292
5-[(2-methylcyclohexyl)methylamino]pyridine-2-carbothioamide
CID 115488450
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbothioamide
CID 115488702
5-(oxolan-2-ylmethylamino)-N-phenylpyridine-2-carboxamide
CID 109185172
5-(2-cyclohexylethylamino)pyridine-2-carbothioamide
CID 113320813
6-(oxan-2-ylmethylamino)pyridazine-3-carboxamide
CID 79099568
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
N-(2-fluorophenyl)-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185196
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
N-(2,4-dimethylphenyl)-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185179
5-(oxolan-2-ylmethylamino)-N-(4-piperidin-1-ylphenyl)pyridine-2-carboxamide
CID 109185237
5-(oxolan-2-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-2-carboxamide
CID 109185242

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide?
The IUPAC name of 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide (CID 113320878) is 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide is NC(=S)c1ccc(NCC2CCCCO2)cn1.
What is the InChIKey of 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide?
The InChIKey is YFYYNZXCFKLVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12(17)11-5-4-9(7-15-11)14-8-10-3-1-2-6-16-10/h4-5,7,10,14H,1-3,6,8H2,(H2,13,17).
What are the key properties of 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide?
5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-ylmethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 113320878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).