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

C6H9BrN2S — CID 90654239

IUPAC3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SCCN1CC#C
InChIInChI=1S/C6H8N2S.BrH/c1-2-3-8-4-5-9-6(8)7;/h1,7H,3-5H2;1H/b7-6-;
InChIKeyCBBPOZGPVOKXNL-NAFXZHHSSA-N
MW221.12 g/mol
LogP1.18
Rot. Bonds1

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

3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide (PubChem CID 90654239) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide.

Molecular Properties

Compound Name3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide
PubChem CID90654239
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide
SMILESBr.[H]/N=C1\SCCN1CC#C
InChIInChI=1S/C6H8N2S.BrH/c1-2-3-8-4-5-9-6(8)7;/h1,7H,3-5H2;1H/b7-6-;
InChIKeyCBBPOZGPVOKXNL-NAFXZHHSSA-N
XLogP1.18
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 51.18
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;hydrobromide?
The IUPAC name of 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide (CID 90654239) is 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide.
What is the SMILES notation for 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide?
The canonical SMILES for 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide is Br.[H]/N=C1\SCCN1CC#C.
What is the InChIKey of 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide?
The InChIKey is CBBPOZGPVOKXNL-NAFXZHHSSA-N. The full InChI is InChI=1S/C6H8N2S.BrH/c1-2-3-8-4-5-9-6(8)7;/h1,7H,3-5H2;1H/b7-6-;.
What are the key properties of 3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide?
3-prop-2-ynyl-1,3-thiazolidin-2-imine;hydrobromide has a molecular weight of 221.12 g/mol, XLogP of 1.18, 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;hydrobromide is sourced from PubChem (CID 90654239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).