3-prop-2-ynyl-1,3-thiazolidin-2-imine

C6H8N2S — CID 45087834

IUPAC3-prop-2-ynyl-1,3-thiazolidin-2-imine
SMILES[H]/N=C1\SCCN1CC#C
InChIInChI=1S/C6H8N2S/c1-2-3-8-4-5-9-6(8)7/h1,7H,3-5H2/b7-6-
InChIKeyRXGHEQXITSNNNR-SREVYHEPSA-N
MW140.21 g/mol
LogP0.60
Rot. Bonds1

About 3-prop-2-ynyl-1,3-thiazolidin-2-imine

3-prop-2-ynyl-1,3-thiazolidin-2-imine (PubChem CID 45087834) has the molecular formula C6H8N2S and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-prop-2-ynyl-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3-prop-2-ynyl-1,3-thiazolidin-2-imine
PubChem CID45087834
Molecular FormulaC6H8N2S
Molecular Weight140.21 g/mol
Exact Mass140.04
IUPAC Name3-prop-2-ynyl-1,3-thiazolidin-2-imine
SMILES[H]/N=C1\SCCN1CC#C
InChIInChI=1S/C6H8N2S/c1-2-3-8-4-5-9-6(8)7/h1,7H,3-5H2/b7-6-
InChIKeyRXGHEQXITSNNNR-SREVYHEPSA-N
XLogP0.60
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-1,3-thiazolidin-2-imine?
The IUPAC name of 3-prop-2-ynyl-1,3-thiazolidin-2-imine (CID 45087834) is 3-prop-2-ynyl-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3-prop-2-ynyl-1,3-thiazolidin-2-imine?
The canonical SMILES for 3-prop-2-ynyl-1,3-thiazolidin-2-imine is [H]/N=C1\SCCN1CC#C.
What is the InChIKey of 3-prop-2-ynyl-1,3-thiazolidin-2-imine?
The InChIKey is RXGHEQXITSNNNR-SREVYHEPSA-N. The full InChI is InChI=1S/C6H8N2S/c1-2-3-8-4-5-9-6(8)7/h1,7H,3-5H2/b7-6-.
What are the key properties of 3-prop-2-ynyl-1,3-thiazolidin-2-imine?
3-prop-2-ynyl-1,3-thiazolidin-2-imine has a molecular weight of 140.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-1,3-thiazolidin-2-imine is sourced from PubChem (CID 45087834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).