4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium

C8H12NS+ — CID 18432209

IUPAC4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSC(C)C1C
InChIInChI=1S/C8H12NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6-8H,5H2,2-3H3/q+1
InChIKeySXJAEDKYHBUCLM-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.18
Rot. Bonds1

About 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium

4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 18432209) has the molecular formula C8H12NS+ and a molecular weight of 154.26 g/mol. Its IUPAC name is 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID18432209
Molecular FormulaC8H12NS+
Molecular Weight154.26 g/mol
Exact Mass154.07
IUPAC Name4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSC(C)C1C
InChIInChI=1S/C8H12NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6-8H,5H2,2-3H3/q+1
InChIKeySXJAEDKYHBUCLM-UHFFFAOYSA-N
XLogP1.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
CID 18432223
4-Methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
CID 18432228
5-Methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
CID 18763782
4-Methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
CID 22220711
4,5-Dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
CID 22220718
3,4,5-Trimethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 138677980
(2R)-N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-N-methylbut-3-yn-2-amine
CID 167186463
N-methyl-N-prop-2-ynylthiolan-3-amine
CID 61343229
3-Butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
CID 86048817
N-ethyl-N-prop-2-ynylthiolan-3-amine
CID 133629941

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (CID 18432209) is 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium is C#CC[N+]1=CSC(C)C1C.
What is the InChIKey of 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is SXJAEDKYHBUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6-8H,5H2,2-3H3/q+1.
What are the key properties of 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 154.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 18432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).