4-isothiocyanato-1-methylpyrazole

C5H5N3S — CID 7017563

IUPAC4-isothiocyanato-1-methylpyrazole
SMILESCn1cc(N=C=S)cn1
InChIInChI=1S/C5H5N3S/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3
InChIKeyMTXQEKCAXHBISK-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.15
Rot. Bonds1

About 4-isothiocyanato-1-methylpyrazole

4-isothiocyanato-1-methylpyrazole (PubChem CID 7017563) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 4-isothiocyanato-1-methylpyrazole.

Molecular Properties

Compound Name4-isothiocyanato-1-methylpyrazole
PubChem CID7017563
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Name4-isothiocyanato-1-methylpyrazole
SMILESCn1cc(N=C=S)cn1
InChIInChI=1S/C5H5N3S/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3
InChIKeyMTXQEKCAXHBISK-UHFFFAOYSA-N
XLogP1.15
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.15
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-methylpyrazole?
The IUPAC name of 4-isothiocyanato-1-methylpyrazole (CID 7017563) is 4-isothiocyanato-1-methylpyrazole.
What is the SMILES notation for 4-isothiocyanato-1-methylpyrazole?
The canonical SMILES for 4-isothiocyanato-1-methylpyrazole is Cn1cc(N=C=S)cn1.
What is the InChIKey of 4-isothiocyanato-1-methylpyrazole?
The InChIKey is MTXQEKCAXHBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3.
What are the key properties of 4-isothiocyanato-1-methylpyrazole?
4-isothiocyanato-1-methylpyrazole has a molecular weight of 139.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1-methylpyrazole is sourced from PubChem (CID 7017563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).