4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide

C13H14N4S — CID 107585630

IUPAC4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide
SMILESCc1cncc(Nc2nccc(C)c2C(N)=S)c1
InChIInChI=1S/C13H14N4S/c1-8-5-10(7-15-6-8)17-13-11(12(14)18)9(2)3-4-16-13/h3-7H,1-2H3,(H2,14,18)(H,16,17)
InChIKeyZTTPDPCANAQHDD-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.47
Rot. Bonds3

About 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide

4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide (PubChem CID 107585630) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide
PubChem CID107585630
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide
SMILESCc1cncc(Nc2nccc(C)c2C(N)=S)c1
InChIInChI=1S/C13H14N4S/c1-8-5-10(7-15-6-8)17-13-11(12(14)18)9(2)3-4-16-13/h3-7H,1-2H3,(H2,14,18)(H,16,17)
InChIKeyZTTPDPCANAQHDD-UHFFFAOYSA-N
XLogP2.47
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.47
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 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide (CID 107585630) is 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide is Cc1cncc(Nc2nccc(C)c2C(N)=S)c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide?
The InChIKey is ZTTPDPCANAQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8-5-10(7-15-6-8)17-13-11(12(14)18)9(2)3-4-16-13/h3-7H,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide?
4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 107585630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).