3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide

C12H17N3OS — CID 113269693

IUPAC3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCC1CCOCC1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-8-11(10)15-7-9-2-5-16-6-3-9/h1,4,8-9,15H,2-3,5-7H2,(H2,13,17)
InChIKeyLZUZYBLJOAPODO-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.55
Rot. Bonds4

About 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide

3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide (PubChem CID 113269693) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
PubChem CID113269693
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCC1CCOCC1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-8-11(10)15-7-9-2-5-16-6-3-9/h1,4,8-9,15H,2-3,5-7H2,(H2,13,17)
InChIKeyLZUZYBLJOAPODO-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The IUPAC name of 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide (CID 113269693) is 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide is NC(=S)c1ccncc1NCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The InChIKey is LZUZYBLJOAPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-8-11(10)15-7-9-2-5-16-6-3-9/h1,4,8-9,15H,2-3,5-7H2,(H2,13,17).
What are the key properties of 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 113269693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).