4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide

C10H10N4S — CID 63880930

IUPAC4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2cccn2)ccn1
InChIInChI=1S/C10H10N4S/c11-10(15)9-6-8(2-4-12-9)7-14-5-1-3-13-14/h1-6H,7H2,(H2,11,15)
InChIKeyMFHXRGOWFDNMMT-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.96
Rot. Bonds3

About 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide

4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide (PubChem CID 63880930) has the molecular formula C10H10N4S and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
PubChem CID63880930
Molecular FormulaC10H10N4S
Molecular Weight218.29 g/mol
Exact Mass218.06
IUPAC Name4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2cccn2)ccn1
InChIInChI=1S/C10H10N4S/c11-10(15)9-6-8(2-4-12-9)7-14-5-1-3-13-14/h1-6H,7H2,(H2,11,15)
InChIKeyMFHXRGOWFDNMMT-UHFFFAOYSA-N
XLogP0.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.96
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 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide?
The IUPAC name of 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide (CID 63880930) is 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide is NC(=S)c1cc(Cn2cccn2)ccn1.
What is the InChIKey of 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide?
The InChIKey is MFHXRGOWFDNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c11-10(15)9-6-8(2-4-12-9)7-14-5-1-3-13-14/h1-6H,7H2,(H2,11,15).
What are the key properties of 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide?
4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide has a molecular weight of 218.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 63880930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).