(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate

C12H14N4S4 — CID 87669524

IUPAC(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)SSC(=S)n2nc(C)cc2C)n1
InChIInChI=1S/C12H14N4S4/c1-7-5-9(3)15(13-7)11(17)19-20-12(18)16-10(4)6-8(2)14-16/h5-6H,1-4H3
InChIKeyVPMLLTYNEZOMFR-UHFFFAOYSA-N
MW342.54 g/mol
LogP3.66
Rot. Bonds

About (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate

(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate (PubChem CID 87669524) has the molecular formula C12H14N4S4 and a molecular weight of 342.54 g/mol. Its IUPAC name is (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate.

Molecular Properties

Compound Name(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate
PubChem CID87669524
Molecular FormulaC12H14N4S4
Molecular Weight342.54 g/mol
Exact Mass342.01
IUPAC Name(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate
SMILESCc1cc(C)n(C(=S)SSC(=S)n2nc(C)cc2C)n1
InChIInChI=1S/C12H14N4S4/c1-7-5-9(3)15(13-7)11(17)19-20-12(18)16-10(4)6-8(2)14-16/h5-6H,1-4H3
InChIKeyVPMLLTYNEZOMFR-UHFFFAOYSA-N
XLogP3.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate?
The IUPAC name of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate (CID 87669524) is (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate.
What is the SMILES notation for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate?
The canonical SMILES for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate is Cc1cc(C)n(C(=S)SSC(=S)n2nc(C)cc2C)n1.
What is the InChIKey of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate?
The InChIKey is VPMLLTYNEZOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S4/c1-7-5-9(3)15(13-7)11(17)19-20-12(18)16-10(4)6-8(2)14-16/h5-6H,1-4H3.
What are the key properties of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate?
(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate has a molecular weight of 342.54 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 3,5-dimethylpyrazole-1-carbodithioate is sourced from PubChem (CID 87669524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).