3,5-dimethyl-1H-pyrazole;methanedithioic acid

C6H10N2S2 — CID 175518548

IUPAC3,5-dimethyl-1H-pyrazole;methanedithioic acid
SMILESCc1cc(C)[nH]n1.S=CS
InChIInChI=1S/C5H8N2.CH2S2/c1-4-3-5(2)7-6-4;2-1-3/h3H,1-2H3,(H,6,7);1H,(H,2,3)
InChIKeyAQUQSIKBAZAQLH-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.90
Rot. Bonds

About 3,5-dimethyl-1H-pyrazole;methanedithioic acid

3,5-dimethyl-1H-pyrazole;methanedithioic acid (PubChem CID 175518548) has the molecular formula C6H10N2S2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;methanedithioic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;methanedithioic acid
PubChem CID175518548
Molecular FormulaC6H10N2S2
Molecular Weight174.29 g/mol
Exact Mass174.03
IUPAC Name3,5-dimethyl-1H-pyrazole;methanedithioic acid
SMILESCc1cc(C)[nH]n1.S=CS
InChIInChI=1S/C5H8N2.CH2S2/c1-4-3-5(2)7-6-4;2-1-3/h3H,1-2H3,(H,6,7);1H,(H,2,3)
InChIKeyAQUQSIKBAZAQLH-UHFFFAOYSA-N
XLogP1.90
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;methanedithioic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;methanedithioic acid (CID 175518548) is 3,5-dimethyl-1H-pyrazole;methanedithioic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;methanedithioic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;methanedithioic acid is Cc1cc(C)[nH]n1.S=CS.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;methanedithioic acid?
The InChIKey is AQUQSIKBAZAQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.CH2S2/c1-4-3-5(2)7-6-4;2-1-3/h3H,1-2H3,(H,6,7);1H,(H,2,3).
What are the key properties of 3,5-dimethyl-1H-pyrazole;methanedithioic acid?
3,5-dimethyl-1H-pyrazole;methanedithioic acid has a molecular weight of 174.29 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;methanedithioic acid is sourced from PubChem (CID 175518548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).