cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate

C8H9N3S2 — CID 121273468

IUPACcyanomethyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)SCC#N)n1
InChIInChI=1S/C8H9N3S2/c1-6-5-7(2)11(10-6)8(12)13-4-3-9/h5H,4H2,1-2H3
InChIKeyOMTFYPHYESIDFH-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.89
Rot. Bonds1

About cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate

cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate (PubChem CID 121273468) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate.

Molecular Properties

Compound Namecyanomethyl 3,5-dimethylpyrazole-1-carbodithioate
PubChem CID121273468
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Namecyanomethyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)SCC#N)n1
InChIInChI=1S/C8H9N3S2/c1-6-5-7(2)11(10-6)8(12)13-4-3-9/h5H,4H2,1-2H3
InChIKeyOMTFYPHYESIDFH-UHFFFAOYSA-N
XLogP1.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate?
The IUPAC name of cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate (CID 121273468) is cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate.
What is the SMILES notation for cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate?
The canonical SMILES for cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate is Cc1cc(C)n(C(=S)SCC#N)n1.
What is the InChIKey of cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate?
The InChIKey is OMTFYPHYESIDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-6-5-7(2)11(10-6)8(12)13-4-3-9/h5H,4H2,1-2H3.
What are the key properties of cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate?
cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate has a molecular weight of 211.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3,5-dimethylpyrazole-1-carbodithioate is sourced from PubChem (CID 121273468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).