2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide

C12H17N3OS — CID 114130396

IUPAC2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCCC2CCOC2)c1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-2-5-15-11(7-10)14-4-1-9-3-6-16-8-9/h2,5,7,9H,1,3-4,6,8H2,(H2,13,17)(H,14,15)
InChIKeyYPGFZJQJSTVVOF-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide

2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide (PubChem CID 114130396) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide
PubChem CID114130396
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCCC2CCOC2)c1
InChIInChI=1S/C12H17N3OS/c13-12(17)10-2-5-15-11(7-10)14-4-1-9-3-6-16-8-9/h2,5,7,9H,1,3-4,6,8H2,(H2,13,17)(H,14,15)
InChIKeyYPGFZJQJSTVVOF-UHFFFAOYSA-N
XLogP1.55
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide (CID 114130396) is 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide is NC(=S)c1ccnc(NCCC2CCOC2)c1.
What is the InChIKey of 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide?
The InChIKey is YPGFZJQJSTVVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-12(17)10-2-5-15-11(7-10)14-4-1-9-3-6-16-8-9/h2,5,7,9H,1,3-4,6,8H2,(H2,13,17)(H,14,15).
What are the key properties of 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide?
2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-3-yl)ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114130396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).