2,3-dimethylindolizine-1-carbothialdehyde

C11H11NS — CID 4135016

IUPAC2,3-dimethylindolizine-1-carbothialdehyde
SMILESCc1c(C=S)c2ccccn2c1C
InChIInChI=1S/C11H11NS/c1-8-9(2)12-6-4-3-5-11(12)10(8)7-13/h3-7H,1-2H3
InChIKeyRBNYNSJPOVVTCR-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.90
Rot. Bonds1

About 2,3-dimethylindolizine-1-carbothialdehyde

2,3-dimethylindolizine-1-carbothialdehyde (PubChem CID 4135016) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 2,3-dimethylindolizine-1-carbothialdehyde.

Molecular Properties

Compound Name2,3-dimethylindolizine-1-carbothialdehyde
PubChem CID4135016
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name2,3-dimethylindolizine-1-carbothialdehyde
SMILESCc1c(C=S)c2ccccn2c1C
InChIInChI=1S/C11H11NS/c1-8-9(2)12-6-4-3-5-11(12)10(8)7-13/h3-7H,1-2H3
InChIKeyRBNYNSJPOVVTCR-UHFFFAOYSA-N
XLogP2.90
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylindolizine-1-carbothialdehyde?
The IUPAC name of 2,3-dimethylindolizine-1-carbothialdehyde (CID 4135016) is 2,3-dimethylindolizine-1-carbothialdehyde.
What is the SMILES notation for 2,3-dimethylindolizine-1-carbothialdehyde?
The canonical SMILES for 2,3-dimethylindolizine-1-carbothialdehyde is Cc1c(C=S)c2ccccn2c1C.
What is the InChIKey of 2,3-dimethylindolizine-1-carbothialdehyde?
The InChIKey is RBNYNSJPOVVTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8-9(2)12-6-4-3-5-11(12)10(8)7-13/h3-7H,1-2H3.
What are the key properties of 2,3-dimethylindolizine-1-carbothialdehyde?
2,3-dimethylindolizine-1-carbothialdehyde has a molecular weight of 189.28 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylindolizine-1-carbothialdehyde is sourced from PubChem (CID 4135016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).