4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide

C13H16N4OS — CID 106388569

IUPAC4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cnc(C(C)Nc2nccc(C)c2C(N)=S)o1
InChIInChI=1S/C13H16N4OS/c1-7-4-5-15-12(10(7)11(14)19)17-9(3)13-16-6-8(2)18-13/h4-6,9H,1-3H3,(H2,14,19)(H,15,17)
InChIKeyJJLOLOMVADBYTP-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.49
Rot. Bonds4

About 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide

4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide (PubChem CID 106388569) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide
PubChem CID106388569
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cnc(C(C)Nc2nccc(C)c2C(N)=S)o1
InChIInChI=1S/C13H16N4OS/c1-7-4-5-15-12(10(7)11(14)19)17-9(3)13-16-6-8(2)18-13/h4-6,9H,1-3H3,(H2,14,19)(H,15,17)
InChIKeyJJLOLOMVADBYTP-UHFFFAOYSA-N
XLogP2.49
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide (CID 106388569) is 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide is Cc1cnc(C(C)Nc2nccc(C)c2C(N)=S)o1.
What is the InChIKey of 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The InChIKey is JJLOLOMVADBYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-7-4-5-15-12(10(7)11(14)19)17-9(3)13-16-6-8(2)18-13/h4-6,9H,1-3H3,(H2,14,19)(H,15,17).
What are the key properties of 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide?
4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide has a molecular weight of 276.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 106388569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).