O-propyl imidazole-1-carbothioate

C7H10N2OS — CID 24885295

IUPACO-propyl imidazole-1-carbothioate
SMILESCCCOC(=S)n1ccnc1
InChIInChI=1S/C7H10N2OS/c1-2-5-10-7(11)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3
InChIKeyNTGVUTSATSZPQN-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.44
Rot. Bonds2

About O-propyl imidazole-1-carbothioate

O-propyl imidazole-1-carbothioate (PubChem CID 24885295) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is O-propyl imidazole-1-carbothioate.

Molecular Properties

Compound NameO-propyl imidazole-1-carbothioate
PubChem CID24885295
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC NameO-propyl imidazole-1-carbothioate
SMILESCCCOC(=S)n1ccnc1
InChIInChI=1S/C7H10N2OS/c1-2-5-10-7(11)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3
InChIKeyNTGVUTSATSZPQN-UHFFFAOYSA-N
XLogP1.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.44
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-propyl imidazole-1-carbothioate?
The IUPAC name of O-propyl imidazole-1-carbothioate (CID 24885295) is O-propyl imidazole-1-carbothioate.
What is the SMILES notation for O-propyl imidazole-1-carbothioate?
The canonical SMILES for O-propyl imidazole-1-carbothioate is CCCOC(=S)n1ccnc1.
What is the InChIKey of O-propyl imidazole-1-carbothioate?
The InChIKey is NTGVUTSATSZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-5-10-7(11)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3.
What are the key properties of O-propyl imidazole-1-carbothioate?
O-propyl imidazole-1-carbothioate has a molecular weight of 170.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl imidazole-1-carbothioate is sourced from PubChem (CID 24885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).