3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide

C13H19N3OS — CID 114115172

IUPAC3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide
SMILESCC(Nc1cnccc1C(N)=S)C1CCOCC1
InChIInChI=1S/C13H19N3OS/c1-9(10-3-6-17-7-4-10)16-12-8-15-5-2-11(12)13(14)18/h2,5,8-10,16H,3-4,6-7H2,1H3,(H2,14,18)
InChIKeyQRHCNFWVYGHUCU-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.94
Rot. Bonds4

About 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide

3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide (PubChem CID 114115172) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide
PubChem CID114115172
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide
SMILESCC(Nc1cnccc1C(N)=S)C1CCOCC1
InChIInChI=1S/C13H19N3OS/c1-9(10-3-6-17-7-4-10)16-12-8-15-5-2-11(12)13(14)18/h2,5,8-10,16H,3-4,6-7H2,1H3,(H2,14,18)
InChIKeyQRHCNFWVYGHUCU-UHFFFAOYSA-N
XLogP1.94
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide (CID 114115172) is 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide is CC(Nc1cnccc1C(N)=S)C1CCOCC1.
What is the InChIKey of 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide?
The InChIKey is QRHCNFWVYGHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(10-3-6-17-7-4-10)16-12-8-15-5-2-11(12)13(14)18/h2,5,8-10,16H,3-4,6-7H2,1H3,(H2,14,18).
What are the key properties of 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide?
3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114115172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).