4-isothiocyanato-1,3-dimethylpyrazole

C6H7N3S — CID 7017488

IUPAC4-isothiocyanato-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1N=C=S
InChIInChI=1S/C6H7N3S/c1-5-6(7-4-10)3-9(2)8-5/h3H,1-2H3
InChIKeyPJWCLLSJNGWRRB-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.46
Rot. Bonds1

About 4-isothiocyanato-1,3-dimethylpyrazole

4-isothiocyanato-1,3-dimethylpyrazole (PubChem CID 7017488) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-isothiocyanato-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-isothiocyanato-1,3-dimethylpyrazole
PubChem CID7017488
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name4-isothiocyanato-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1N=C=S
InChIInChI=1S/C6H7N3S/c1-5-6(7-4-10)3-9(2)8-5/h3H,1-2H3
InChIKeyPJWCLLSJNGWRRB-UHFFFAOYSA-N
XLogP1.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-1,3-dimethylpyrazole?
The IUPAC name of 4-isothiocyanato-1,3-dimethylpyrazole (CID 7017488) is 4-isothiocyanato-1,3-dimethylpyrazole.
What is the SMILES notation for 4-isothiocyanato-1,3-dimethylpyrazole?
The canonical SMILES for 4-isothiocyanato-1,3-dimethylpyrazole is Cc1nn(C)cc1N=C=S.
What is the InChIKey of 4-isothiocyanato-1,3-dimethylpyrazole?
The InChIKey is PJWCLLSJNGWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-5-6(7-4-10)3-9(2)8-5/h3H,1-2H3.
What are the key properties of 4-isothiocyanato-1,3-dimethylpyrazole?
4-isothiocyanato-1,3-dimethylpyrazole has a molecular weight of 153.21 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1,3-dimethylpyrazole is sourced from PubChem (CID 7017488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).