3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide

C11H14N6S — CID 106302999

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
SMILESCCn1cnnc1CNc1cnccc1C(N)=S
InChIInChI=1S/C11H14N6S/c1-2-17-7-15-16-10(17)6-14-9-5-13-4-3-8(9)11(12)18/h3-5,7,14H,2,6H2,1H3,(H2,12,18)
InChIKeyWCNCMQCJXCWSDL-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.94
Rot. Bonds5

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide (PubChem CID 106302999) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
PubChem CID106302999
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
SMILESCCn1cnnc1CNc1cnccc1C(N)=S
InChIInChI=1S/C11H14N6S/c1-2-17-7-15-16-10(17)6-14-9-5-13-4-3-8(9)11(12)18/h3-5,7,14H,2,6H2,1H3,(H2,12,18)
InChIKeyWCNCMQCJXCWSDL-UHFFFAOYSA-N
XLogP0.94
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 113269660
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269665

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide (CID 106302999) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide is CCn1cnnc1CNc1cnccc1C(N)=S.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
The InChIKey is WCNCMQCJXCWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-2-17-7-15-16-10(17)6-14-9-5-13-4-3-8(9)11(12)18/h3-5,7,14H,2,6H2,1H3,(H2,12,18).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide?
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 106302999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).