4-isothiocyanato-6-(methoxymethyl)pyrimidine

C7H7N3OS — CID 57476558

IUPAC4-isothiocyanato-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N=C=S)ncn1
InChIInChI=1S/C7H7N3OS/c1-11-3-6-2-7(10-5-12)9-4-8-6/h2,4H,3H2,1H3
InChIKeyMAMAXQOBZXUYFN-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.36
Rot. Bonds3

About 4-isothiocyanato-6-(methoxymethyl)pyrimidine

4-isothiocyanato-6-(methoxymethyl)pyrimidine (PubChem CID 57476558) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-isothiocyanato-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-isothiocyanato-6-(methoxymethyl)pyrimidine
PubChem CID57476558
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name4-isothiocyanato-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N=C=S)ncn1
InChIInChI=1S/C7H7N3OS/c1-11-3-6-2-7(10-5-12)9-4-8-6/h2,4H,3H2,1H3
InChIKeyMAMAXQOBZXUYFN-UHFFFAOYSA-N
XLogP1.36
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.36
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 4-isothiocyanato-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-isothiocyanato-6-(methoxymethyl)pyrimidine (CID 57476558) is 4-isothiocyanato-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-isothiocyanato-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-isothiocyanato-6-(methoxymethyl)pyrimidine is COCc1cc(N=C=S)ncn1.
What is the InChIKey of 4-isothiocyanato-6-(methoxymethyl)pyrimidine?
The InChIKey is MAMAXQOBZXUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-11-3-6-2-7(10-5-12)9-4-8-6/h2,4H,3H2,1H3.
What are the key properties of 4-isothiocyanato-6-(methoxymethyl)pyrimidine?
4-isothiocyanato-6-(methoxymethyl)pyrimidine has a molecular weight of 181.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 57476558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).