3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide

C11H13N5S — CID 114251308

IUPAC3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide
SMILESCCn1ccc(Nc2cccnc2C(N)=S)n1
InChIInChI=1S/C11H13N5S/c1-2-16-7-5-9(15-16)14-8-4-3-6-13-10(8)11(12)17/h3-7H,2H2,1H3,(H2,12,17)(H,14,15)
InChIKeyNPWGOCFNCZMLCO-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.68
Rot. Bonds4

About 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide

3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide (PubChem CID 114251308) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide
PubChem CID114251308
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide
SMILESCCn1ccc(Nc2cccnc2C(N)=S)n1
InChIInChI=1S/C11H13N5S/c1-2-16-7-5-9(15-16)14-8-4-3-6-13-10(8)11(12)17/h3-7H,2H2,1H3,(H2,12,17)(H,14,15)
InChIKeyNPWGOCFNCZMLCO-UHFFFAOYSA-N
XLogP1.68
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.68
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 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide?
The IUPAC name of 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide (CID 114251308) is 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide is CCn1ccc(Nc2cccnc2C(N)=S)n1.
What is the InChIKey of 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide?
The InChIKey is NPWGOCFNCZMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-2-16-7-5-9(15-16)14-8-4-3-6-13-10(8)11(12)17/h3-7H,2H2,1H3,(H2,12,17)(H,14,15).
What are the key properties of 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide?
3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide has a molecular weight of 247.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-3-yl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 114251308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).