2-tert-butylindolizine-3-carbothialdehyde

C13H15NS — CID 1214540

IUPAC2-tert-butylindolizine-3-carbothialdehyde
SMILESCC(C)(C)c1cc2ccccn2c1C=S
InChIInChI=1S/C13H15NS/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3
InChIKeyCQNGNEZNNBMPPY-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.58
Rot. Bonds1

About 2-tert-butylindolizine-3-carbothialdehyde

2-tert-butylindolizine-3-carbothialdehyde (PubChem CID 1214540) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-tert-butylindolizine-3-carbothialdehyde.

Molecular Properties

Compound Name2-tert-butylindolizine-3-carbothialdehyde
PubChem CID1214540
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-tert-butylindolizine-3-carbothialdehyde
SMILESCC(C)(C)c1cc2ccccn2c1C=S
InChIInChI=1S/C13H15NS/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3
InChIKeyCQNGNEZNNBMPPY-UHFFFAOYSA-N
XLogP3.58
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'thio_keto_het(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylindolizine-3-carbothialdehyde?
The IUPAC name of 2-tert-butylindolizine-3-carbothialdehyde (CID 1214540) is 2-tert-butylindolizine-3-carbothialdehyde.
What is the SMILES notation for 2-tert-butylindolizine-3-carbothialdehyde?
The canonical SMILES for 2-tert-butylindolizine-3-carbothialdehyde is CC(C)(C)c1cc2ccccn2c1C=S.
What is the InChIKey of 2-tert-butylindolizine-3-carbothialdehyde?
The InChIKey is CQNGNEZNNBMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3.
What are the key properties of 2-tert-butylindolizine-3-carbothialdehyde?
2-tert-butylindolizine-3-carbothialdehyde has a molecular weight of 217.34 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylindolizine-3-carbothialdehyde is sourced from PubChem (CID 1214540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).