O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate

C8H12N4OS — CID 162371081

IUPACO-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NN
InChIInChI=1S/C8H12N4OS/c1-3-13-8(14)6-4-10-5(2)11-7(6)12-9/h4H,3,9H2,1-2H3,(H,10,11,12)
InChIKeyXIATXVDNOXQHES-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.78
Rot. Bonds3

About O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate

O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate (PubChem CID 162371081) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate
PubChem CID162371081
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC NameO-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NN
InChIInChI=1S/C8H12N4OS/c1-3-13-8(14)6-4-10-5(2)11-7(6)12-9/h4H,3,9H2,1-2H3,(H,10,11,12)
InChIKeyXIATXVDNOXQHES-UHFFFAOYSA-N
XLogP0.78
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate (CID 162371081) is O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1NN.
What is the InChIKey of O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate?
The InChIKey is XIATXVDNOXQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-13-8(14)6-4-10-5(2)11-7(6)12-9/h4H,3,9H2,1-2H3,(H,10,11,12).
What are the key properties of O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate has a molecular weight of 212.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 162371081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).