N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine

C12H14N4S — CID 145248441

IUPACN-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine
SMILESC=C(C)c1cc(-c2cnn(C)c2)cnc1NS
InChIInChI=1S/C12H14N4S/c1-8(2)11-4-9(5-13-12(11)15-17)10-6-14-16(3)7-10/h4-7,17H,1H2,2-3H3,(H,13,15)
InChIKeyOQUAPUVJRWRJST-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.77
Rot. Bonds3

About N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine

N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine (PubChem CID 145248441) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine
PubChem CID145248441
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC NameN-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine
SMILESC=C(C)c1cc(-c2cnn(C)c2)cnc1NS
InChIInChI=1S/C12H14N4S/c1-8(2)11-4-9(5-13-12(11)15-17)10-6-14-16(3)7-10/h4-7,17H,1H2,2-3H3,(H,13,15)
InChIKeyOQUAPUVJRWRJST-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine?
The IUPAC name of N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine (CID 145248441) is N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine.
What is the SMILES notation for N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine?
The canonical SMILES for N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine is C=C(C)c1cc(-c2cnn(C)c2)cnc1NS.
What is the InChIKey of N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine?
The InChIKey is OQUAPUVJRWRJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8(2)11-4-9(5-13-12(11)15-17)10-6-14-16(3)7-10/h4-7,17H,1H2,2-3H3,(H,13,15).
What are the key properties of N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine?
N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine has a molecular weight of 246.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylpyrazol-4-yl)-3-prop-1-en-2-yl-2-pyridinyl]thiohydroxylamine is sourced from PubChem (CID 145248441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).