2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide

C12H17N3OS — CID 114767884

IUPAC2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N(C)C2CCOC2)n1
InChIInChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15(2)10-3-4-16-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,13,17)
InChIKeyCTEYVURSIVANKE-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.25
Rot. Bonds3

About 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide

2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide (PubChem CID 114767884) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide
PubChem CID114767884
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N(C)C2CCOC2)n1
InChIInChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15(2)10-3-4-16-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,13,17)
InChIKeyCTEYVURSIVANKE-UHFFFAOYSA-N
XLogP1.25
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide (CID 114767884) is 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N(C)C2CCOC2)n1.
What is the InChIKey of 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide?
The InChIKey is CTEYVURSIVANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-5-9(12(13)17)6-11(14-8)15(2)10-3-4-16-7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,13,17).
What are the key properties of 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide?
2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114767884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).