6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide

C13H19N3O2S — CID 114949466

IUPAC6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(CC1(O)CCOCC1)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H19N3O2S/c1-16(9-13(17)4-6-18-7-5-13)11-3-2-10(8-15-11)12(14)19/h2-3,8,17H,4-7,9H2,1H3,(H2,14,19)
InChIKeyNKSRZYPQRFSWED-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.69
Rot. Bonds4

About 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide

6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide (PubChem CID 114949466) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide
PubChem CID114949466
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide
SMILESCN(CC1(O)CCOCC1)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H19N3O2S/c1-16(9-13(17)4-6-18-7-5-13)11-3-2-10(8-15-11)12(14)19/h2-3,8,17H,4-7,9H2,1H3,(H2,14,19)
InChIKeyNKSRZYPQRFSWED-UHFFFAOYSA-N
XLogP0.69
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.69
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

4-[[[6-(hydroxymethyl)pyridazin-3-yl]-methylamino]methyl]oxan-4-ol
CID 114952374
4-[[(5-amino-4-methyl-2-pyridinyl)-methylamino]methyl]oxan-4-ol
CID 114947689
2-[(5-carbamothioyl-2-pyridinyl)-methylamino]acetamide
CID 43374278
4-[[methyl-[5-(propylaminomethyl)-2-pyridinyl]amino]methyl]oxan-4-ol
CID 114950653
6-[butyl(methyl)amino]pyridine-3-carbothioamide
CID 24696338
4-[[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 104985437
2-[(5-carbamothioyl-2-pyridinyl)-methylamino]-N,N-dimethylacetamide
CID 43375361
6-[methyl(oxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82738725
4-[[(5-amino-1,3-thiazol-2-yl)-methylamino]methyl]oxan-4-ol
CID 102769156
6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 43565707
4-[[(6-bromopyrimidin-4-yl)-methylamino]methyl]oxan-4-ol
CID 114951092
5-amino-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carboxamide
CID 114947788

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide (CID 114949466) is 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide is CN(CC1(O)CCOCC1)c1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide?
The InChIKey is NKSRZYPQRFSWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-16(9-13(17)4-6-18-7-5-13)11-3-2-10(8-15-11)12(14)19/h2-3,8,17H,4-7,9H2,1H3,(H2,14,19).
What are the key properties of 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide?
6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 114949466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).