6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide

C8H9N3O2S — CID 130551312

IUPAC6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1cc(OC2COC2)ncn1
InChIInChI=1S/C8H9N3O2S/c9-8(14)6-1-7(11-4-10-6)13-5-2-12-3-5/h1,4-5H,2-3H2,(H2,9,14)
InChIKeyPYUQYJKKAKZLHS-UHFFFAOYSA-N
MW211.25 g/mol
LogP-0.11
Rot. Bonds3

About 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide

6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide (PubChem CID 130551312) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide
PubChem CID130551312
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide
SMILESNC(=S)c1cc(OC2COC2)ncn1
InChIInChI=1S/C8H9N3O2S/c9-8(14)6-1-7(11-4-10-6)13-5-2-12-3-5/h1,4-5H,2-3H2,(H2,9,14)
InChIKeyPYUQYJKKAKZLHS-UHFFFAOYSA-N
XLogP-0.11
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide?
The IUPAC name of 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide (CID 130551312) is 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide is NC(=S)c1cc(OC2COC2)ncn1.
What is the InChIKey of 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide?
The InChIKey is PYUQYJKKAKZLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-8(14)6-1-7(11-4-10-6)13-5-2-12-3-5/h1,4-5H,2-3H2,(H2,9,14).
What are the key properties of 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide?
6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide has a molecular weight of 211.25 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxetan-3-yloxy)pyrimidine-4-carbothioamide is sourced from PubChem (CID 130551312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).