2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide

C13H19N3OS — CID 63706028

IUPAC2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide
SMILESCN(CC1CCOCC1)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H19N3OS/c1-16(9-10-3-6-17-7-4-10)12-8-11(13(14)18)2-5-15-12/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,14,18)
InChIKeyAOHCZWMLAJGLOX-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.58
Rot. Bonds4

About 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide

2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide (PubChem CID 63706028) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide
PubChem CID63706028
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide
SMILESCN(CC1CCOCC1)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H19N3OS/c1-16(9-10-3-6-17-7-4-10)12-8-11(13(14)18)2-5-15-12/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,14,18)
InChIKeyAOHCZWMLAJGLOX-UHFFFAOYSA-N
XLogP1.58
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 63234244
[2-[methyl(oxan-4-ylmethyl)amino]-4-pyridinyl]methanol
CID 63711407
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide
CID 79318536
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
2-[methyl(oxan-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 55226040
2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 63707205
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
2-N,3-N-dimethyl-2-N,3-N-bis(oxan-4-ylmethyl)pyrazine-2,3-diamine
CID 75478549
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide (CID 63706028) is 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide is CN(CC1CCOCC1)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide?
The InChIKey is AOHCZWMLAJGLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-16(9-10-3-6-17-7-4-10)12-8-11(13(14)18)2-5-15-12/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,14,18).
What are the key properties of 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide?
2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 63706028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).