O-ethyl imidazole-1-carbothioate

C6H8N2OS — CID 13161484

IUPACO-ethyl imidazole-1-carbothioate
SMILESCCOC(=S)n1ccnc1
InChIInChI=1S/C6H8N2OS/c1-2-9-6(10)8-4-3-7-5-8/h3-5H,2H2,1H3
InChIKeyCTLXXQBHCKQBHS-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.05
Rot. Bonds1

About O-ethyl imidazole-1-carbothioate

O-ethyl imidazole-1-carbothioate (PubChem CID 13161484) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is O-ethyl imidazole-1-carbothioate.

Molecular Properties

Compound NameO-ethyl imidazole-1-carbothioate
PubChem CID13161484
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC NameO-ethyl imidazole-1-carbothioate
SMILESCCOC(=S)n1ccnc1
InChIInChI=1S/C6H8N2OS/c1-2-9-6(10)8-4-3-7-5-8/h3-5H,2H2,1H3
InChIKeyCTLXXQBHCKQBHS-UHFFFAOYSA-N
XLogP1.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 imidazole-1-carbothioate?
The IUPAC name of O-ethyl imidazole-1-carbothioate (CID 13161484) is O-ethyl imidazole-1-carbothioate.
What is the SMILES notation for O-ethyl imidazole-1-carbothioate?
The canonical SMILES for O-ethyl imidazole-1-carbothioate is CCOC(=S)n1ccnc1.
What is the InChIKey of O-ethyl imidazole-1-carbothioate?
The InChIKey is CTLXXQBHCKQBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-9-6(10)8-4-3-7-5-8/h3-5H,2H2,1H3.
What are the key properties of O-ethyl imidazole-1-carbothioate?
O-ethyl imidazole-1-carbothioate has a molecular weight of 156.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl imidazole-1-carbothioate is sourced from PubChem (CID 13161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).