O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate

C10H11N3OS2 — CID 700179

IUPACO-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cn2cccnc2n1
InChIInChI=1S/C10H11N3OS2/c1-2-14-10(15)16-7-8-6-13-5-3-4-11-9(13)12-8/h3-6H,2,7H2,1H3
InChIKeyASULFEKWGRMHSR-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.28
Rot. Bonds3

About O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate

O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate (PubChem CID 700179) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate
PubChem CID700179
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC NameO-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cn2cccnc2n1
InChIInChI=1S/C10H11N3OS2/c1-2-14-10(15)16-7-8-6-13-5-3-4-11-9(13)12-8/h3-6H,2,7H2,1H3
InChIKeyASULFEKWGRMHSR-UHFFFAOYSA-N
XLogP2.28
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate?
The IUPAC name of O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate (CID 700179) is O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate is CCOC(=S)SCc1cn2cccnc2n1.
What is the InChIKey of O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate?
The InChIKey is ASULFEKWGRMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c1-2-14-10(15)16-7-8-6-13-5-3-4-11-9(13)12-8/h3-6H,2,7H2,1H3.
What are the key properties of O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate?
O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate has a molecular weight of 253.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl imidazo[1,2-a]pyrimidin-2-ylmethylsulfanylmethanethioate is sourced from PubChem (CID 700179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).