di(pyrazol-1-yl)methanethione

C7H6N4S — CID 11182958

IUPACdi(pyrazol-1-yl)methanethione
SMILESS=C(n1cccn1)n1cccn1
InChIInChI=1S/C7H6N4S/c12-7(10-5-1-3-8-10)11-6-2-4-9-11/h1-6H
InChIKeyOPWXPUHKYIRKJC-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.76
Rot. Bonds

About di(pyrazol-1-yl)methanethione

di(pyrazol-1-yl)methanethione (PubChem CID 11182958) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is di(pyrazol-1-yl)methanethione.

Molecular Properties

Compound Namedi(pyrazol-1-yl)methanethione
PubChem CID11182958
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Namedi(pyrazol-1-yl)methanethione
SMILESS=C(n1cccn1)n1cccn1
InChIInChI=1S/C7H6N4S/c12-7(10-5-1-3-8-10)11-6-2-4-9-11/h1-6H
InChIKeyOPWXPUHKYIRKJC-UHFFFAOYSA-N
XLogP0.76
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.76
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 di(pyrazol-1-yl)methanethione?
The IUPAC name of di(pyrazol-1-yl)methanethione (CID 11182958) is di(pyrazol-1-yl)methanethione.
What is the SMILES notation for di(pyrazol-1-yl)methanethione?
The canonical SMILES for di(pyrazol-1-yl)methanethione is S=C(n1cccn1)n1cccn1.
What is the InChIKey of di(pyrazol-1-yl)methanethione?
The InChIKey is OPWXPUHKYIRKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c12-7(10-5-1-3-8-10)11-6-2-4-9-11/h1-6H.
What are the key properties of di(pyrazol-1-yl)methanethione?
di(pyrazol-1-yl)methanethione has a molecular weight of 178.22 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for di(pyrazol-1-yl)methanethione is sourced from PubChem (CID 11182958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).