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

C12H17N3OS — CID 63707205

IUPAC2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCOCC2)c1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-11(7-10)15-8-9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,13,17)(H,14,15)
InChIKeyVYPCABFJBYGVFP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.55
Rot. Bonds4

About 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide

2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide (PubChem CID 63707205) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
PubChem CID63707205
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCOCC2)c1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-11(7-10)15-8-9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,13,17)(H,14,15)
InChIKeyVYPCABFJBYGVFP-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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Related Compounds

2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide
CID 114130396
2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
CID 54908352
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 63706028
2-(morpholin-4-ylamino)pyridine-4-carbothioamide
CID 83015809
3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
CID 80511706
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 113269693
2-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 62979400
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
2-(benzylamino)pyridine-4-carbothioamide
CID 24710183
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The IUPAC name of 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide (CID 63707205) is 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide is NC(=S)c1ccnc(NCC2CCOCC2)c1.
What is the InChIKey of 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
The InChIKey is VYPCABFJBYGVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12(17)10-1-4-14-11(7-10)15-8-9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H2,13,17)(H,14,15).
What are the key properties of 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide?
2-(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 2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 63707205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).