6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide

C14H15N3OS — CID 107073495

IUPAC6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCc1cncc(Cn2c(C)ccc(C(N)=S)c2=O)c1
InChIInChI=1S/C14H15N3OS/c1-9-5-11(7-16-6-9)8-17-10(2)3-4-12(13(15)19)14(17)18/h3-7H,8H2,1-2H3,(H2,15,19)
InChIKeyVVBPMNMYGGSZIE-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.54
Rot. Bonds3

About 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide

6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107073495) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107073495
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCc1cncc(Cn2c(C)ccc(C(N)=S)c2=O)c1
InChIInChI=1S/C14H15N3OS/c1-9-5-11(7-16-6-9)8-17-10(2)3-4-12(13(15)19)14(17)18/h3-7H,8H2,1-2H3,(H2,15,19)
InChIKeyVVBPMNMYGGSZIE-UHFFFAOYSA-N
XLogP1.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.54
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 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide (CID 107073495) is 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide is Cc1cncc(Cn2c(C)ccc(C(N)=S)c2=O)c1.
What is the InChIKey of 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is VVBPMNMYGGSZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-5-11(7-16-6-9)8-17-10(2)3-4-12(13(15)19)14(17)18/h3-7H,8H2,1-2H3,(H2,15,19).
What are the key properties of 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide?
6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).