5-isothiocyanato-2-methoxypyrimidine

C6H5N3OS — CID 131165434

IUPAC5-isothiocyanato-2-methoxypyrimidine
SMILESCOc1ncc(N=C=S)cn1
InChIInChI=1S/C6H5N3OS/c1-10-6-7-2-5(3-8-6)9-4-11/h2-3H,1H3
InChIKeyWPUABHFZFIAKEI-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.22
Rot. Bonds2

About 5-isothiocyanato-2-methoxypyrimidine

5-isothiocyanato-2-methoxypyrimidine (PubChem CID 131165434) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 5-isothiocyanato-2-methoxypyrimidine.

Molecular Properties

Compound Name5-isothiocyanato-2-methoxypyrimidine
PubChem CID131165434
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name5-isothiocyanato-2-methoxypyrimidine
SMILESCOc1ncc(N=C=S)cn1
InChIInChI=1S/C6H5N3OS/c1-10-6-7-2-5(3-8-6)9-4-11/h2-3H,1H3
InChIKeyWPUABHFZFIAKEI-UHFFFAOYSA-N
XLogP1.22
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.22
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 5-isothiocyanato-2-methoxypyrimidine?
The IUPAC name of 5-isothiocyanato-2-methoxypyrimidine (CID 131165434) is 5-isothiocyanato-2-methoxypyrimidine.
What is the SMILES notation for 5-isothiocyanato-2-methoxypyrimidine?
The canonical SMILES for 5-isothiocyanato-2-methoxypyrimidine is COc1ncc(N=C=S)cn1.
What is the InChIKey of 5-isothiocyanato-2-methoxypyrimidine?
The InChIKey is WPUABHFZFIAKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-10-6-7-2-5(3-8-6)9-4-11/h2-3H,1H3.
What are the key properties of 5-isothiocyanato-2-methoxypyrimidine?
5-isothiocyanato-2-methoxypyrimidine has a molecular weight of 167.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-methoxypyrimidine is sourced from PubChem (CID 131165434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).