2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide

C13H16N4OS — CID 79242378

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2c(C)noc2C)n1
InChIInChI=1S/C13H16N4OS/c1-7-4-5-10(12(14)19)13(16-7)15-6-11-8(2)17-18-9(11)3/h4-5H,6H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyWIHKVDBLHMUEIK-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.24
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide (PubChem CID 79242378) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide
PubChem CID79242378
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2c(C)noc2C)n1
InChIInChI=1S/C13H16N4OS/c1-7-4-5-10(12(14)19)13(16-7)15-6-11-8(2)17-18-9(11)3/h4-5H,6H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyWIHKVDBLHMUEIK-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide (CID 79242378) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(NCc2c(C)noc2C)n1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide?
The InChIKey is WIHKVDBLHMUEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-7-4-5-10(12(14)19)13(16-7)15-6-11-8(2)17-18-9(11)3/h4-5H,6H2,1-3H3,(H2,14,19)(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide has a molecular weight of 276.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 79242378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).