O-methyl 3,4-dihydropyrazole-2-carbothioate

C5H8N2OS — CID 175981239

IUPACO-methyl 3,4-dihydropyrazole-2-carbothioate
SMILESCOC(=S)N1CCC=N1
InChIInChI=1S/C5H8N2OS/c1-8-5(9)7-4-2-3-6-7/h3H,2,4H2,1H3
InChIKeyAPWWRRHMCFTYPO-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.61
Rot. Bonds

About O-methyl 3,4-dihydropyrazole-2-carbothioate

O-methyl 3,4-dihydropyrazole-2-carbothioate (PubChem CID 175981239) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is O-methyl 3,4-dihydropyrazole-2-carbothioate.

Molecular Properties

Compound NameO-methyl 3,4-dihydropyrazole-2-carbothioate
PubChem CID175981239
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC NameO-methyl 3,4-dihydropyrazole-2-carbothioate
SMILESCOC(=S)N1CCC=N1
InChIInChI=1S/C5H8N2OS/c1-8-5(9)7-4-2-3-6-7/h3H,2,4H2,1H3
InChIKeyAPWWRRHMCFTYPO-UHFFFAOYSA-N
XLogP0.61
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl 3,4-dihydropyrazole-2-carbothioate?
The IUPAC name of O-methyl 3,4-dihydropyrazole-2-carbothioate (CID 175981239) is O-methyl 3,4-dihydropyrazole-2-carbothioate.
What is the SMILES notation for O-methyl 3,4-dihydropyrazole-2-carbothioate?
The canonical SMILES for O-methyl 3,4-dihydropyrazole-2-carbothioate is COC(=S)N1CCC=N1.
What is the InChIKey of O-methyl 3,4-dihydropyrazole-2-carbothioate?
The InChIKey is APWWRRHMCFTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-8-5(9)7-4-2-3-6-7/h3H,2,4H2,1H3.
What are the key properties of O-methyl 3,4-dihydropyrazole-2-carbothioate?
O-methyl 3,4-dihydropyrazole-2-carbothioate has a molecular weight of 144.20 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3,4-dihydropyrazole-2-carbothioate is sourced from PubChem (CID 175981239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).