methyl 3-isothiocyanatopyridine-2-carboxylate

C8H6N2O2S — CID 59846621

IUPACmethyl 3-isothiocyanatopyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N=C=S
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)7-6(10-5-13)3-2-4-9-7/h2-4H,1H3
InChIKeyKEDYZDAIAWNOJG-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.60
Rot. Bonds2

About methyl 3-isothiocyanatopyridine-2-carboxylate

methyl 3-isothiocyanatopyridine-2-carboxylate (PubChem CID 59846621) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is methyl 3-isothiocyanatopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-isothiocyanatopyridine-2-carboxylate
PubChem CID59846621
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Namemethyl 3-isothiocyanatopyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N=C=S
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)7-6(10-5-13)3-2-4-9-7/h2-4H,1H3
InChIKeyKEDYZDAIAWNOJG-UHFFFAOYSA-N
XLogP1.60
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-isothiocyanatopyridine-2-carboxylate?
The IUPAC name of methyl 3-isothiocyanatopyridine-2-carboxylate (CID 59846621) is methyl 3-isothiocyanatopyridine-2-carboxylate.
What is the SMILES notation for methyl 3-isothiocyanatopyridine-2-carboxylate?
The canonical SMILES for methyl 3-isothiocyanatopyridine-2-carboxylate is COC(=O)c1ncccc1N=C=S.
What is the InChIKey of methyl 3-isothiocyanatopyridine-2-carboxylate?
The InChIKey is KEDYZDAIAWNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-12-8(11)7-6(10-5-13)3-2-4-9-7/h2-4H,1H3.
What are the key properties of methyl 3-isothiocyanatopyridine-2-carboxylate?
methyl 3-isothiocyanatopyridine-2-carboxylate has a molecular weight of 194.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isothiocyanatopyridine-2-carboxylate is sourced from PubChem (CID 59846621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).