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

C11H15N3O2S — CID 54908352

IUPAC2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2COCCO2)c1
InChIInChI=1S/C11H15N3O2S/c12-11(17)8-1-2-13-10(5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9H,3-4,6-7H2,(H2,12,17)(H,13,14)
InChIKeyMPCFRGGJDOBXAM-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.54
Rot. Bonds4

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

2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide (PubChem CID 54908352) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
PubChem CID54908352
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2COCCO2)c1
InChIInChI=1S/C11H15N3O2S/c12-11(17)8-1-2-13-10(5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9H,3-4,6-7H2,(H2,12,17)(H,13,14)
InChIKeyMPCFRGGJDOBXAM-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'}

Analyze 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide (CID 54908352) is 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide is NC(=S)c1ccnc(NCC2COCCO2)c1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide?
The InChIKey is MPCFRGGJDOBXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c12-11(17)8-1-2-13-10(5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9H,3-4,6-7H2,(H2,12,17)(H,13,14).
What are the key properties of 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide?
2-(1,4-dioxan-2-ylmethylamino)pyridine-4-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 2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 54908352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).