O-ethyl 5-amino-1H-pyrazole-4-carbothioate

C6H9N3OS — CID 14242684

IUPACO-ethyl 5-amino-1H-pyrazole-4-carbothioate
SMILESCCOC(=S)c1cn[nH]c1N
InChIInChI=1S/C6H9N3OS/c1-2-10-6(11)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChIKeyYTYZSPIQOIOGKH-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.70
Rot. Bonds2

About O-ethyl 5-amino-1H-pyrazole-4-carbothioate

O-ethyl 5-amino-1H-pyrazole-4-carbothioate (PubChem CID 14242684) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is O-ethyl 5-amino-1H-pyrazole-4-carbothioate.

Molecular Properties

Compound NameO-ethyl 5-amino-1H-pyrazole-4-carbothioate
PubChem CID14242684
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC NameO-ethyl 5-amino-1H-pyrazole-4-carbothioate
SMILESCCOC(=S)c1cn[nH]c1N
InChIInChI=1S/C6H9N3OS/c1-2-10-6(11)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChIKeyYTYZSPIQOIOGKH-UHFFFAOYSA-N
XLogP0.70
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
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 O-ethyl 5-amino-1H-pyrazole-4-carbothioate?
The IUPAC name of O-ethyl 5-amino-1H-pyrazole-4-carbothioate (CID 14242684) is O-ethyl 5-amino-1H-pyrazole-4-carbothioate.
What is the SMILES notation for O-ethyl 5-amino-1H-pyrazole-4-carbothioate?
The canonical SMILES for O-ethyl 5-amino-1H-pyrazole-4-carbothioate is CCOC(=S)c1cn[nH]c1N.
What is the InChIKey of O-ethyl 5-amino-1H-pyrazole-4-carbothioate?
The InChIKey is YTYZSPIQOIOGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-10-6(11)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9).
What are the key properties of O-ethyl 5-amino-1H-pyrazole-4-carbothioate?
O-ethyl 5-amino-1H-pyrazole-4-carbothioate has a molecular weight of 171.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5-amino-1H-pyrazole-4-carbothioate is sourced from PubChem (CID 14242684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).