N-ethyl-1H-pyrazole-4-carbothioamide

C6H9N3S — CID 172786121

IUPACN-ethyl-1H-pyrazole-4-carbothioamide
SMILESCCNC(=S)c1cn[nH]c1
InChIInChI=1S/C6H9N3S/c1-2-7-6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyOXLPPVIRHVBABW-UHFFFAOYSA-N
MW155.23 g/mol
LogP0.69
Rot. Bonds2

About N-ethyl-1H-pyrazole-4-carbothioamide

N-ethyl-1H-pyrazole-4-carbothioamide (PubChem CID 172786121) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is N-ethyl-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound NameN-ethyl-1H-pyrazole-4-carbothioamide
PubChem CID172786121
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC NameN-ethyl-1H-pyrazole-4-carbothioamide
SMILESCCNC(=S)c1cn[nH]c1
InChIInChI=1S/C6H9N3S/c1-2-7-6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyOXLPPVIRHVBABW-UHFFFAOYSA-N
XLogP0.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-ethyl-1H-pyrazole-4-carbothioamide?
The IUPAC name of N-ethyl-1H-pyrazole-4-carbothioamide (CID 172786121) is N-ethyl-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for N-ethyl-1H-pyrazole-4-carbothioamide?
The canonical SMILES for N-ethyl-1H-pyrazole-4-carbothioamide is CCNC(=S)c1cn[nH]c1.
What is the InChIKey of N-ethyl-1H-pyrazole-4-carbothioamide?
The InChIKey is OXLPPVIRHVBABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-2-7-6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,7,10)(H,8,9).
What are the key properties of N-ethyl-1H-pyrazole-4-carbothioamide?
N-ethyl-1H-pyrazole-4-carbothioamide has a molecular weight of 155.23 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 172786121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).