3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium

C8H16NS+ — CID 86048817

IUPAC3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1C
InChIInChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKRPZELQHCMNTHQ-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.96
Rot. Bonds3

About 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium

3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 86048817) has the molecular formula C8H16NS+ and a molecular weight of 158.29 g/mol. Its IUPAC name is 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID86048817
Molecular FormulaC8H16NS+
Molecular Weight158.29 g/mol
Exact Mass158.10
IUPAC Name3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCCC[N+]1=CSCC1C
InChIInChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKRPZELQHCMNTHQ-UHFFFAOYSA-N
XLogP1.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-4-methyl-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

3,4-Dimethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 19826786
3-Heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 17832913
4,5-Dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
CID 18432209
4,5-Dimethyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
CID 22220718
3-Butyl-4,5-dihydro-1,3-thiazol-3-ium
CID 57088448
3-Ethyl-2-ethylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 70461107
3,4,5-Trimethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 138677980
2-[(4R)-4,5-dihydro-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 141340720
(4R)-4-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-1,3-thiazole
CID 141340738
(4S)-4-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-1,3-thiazole
CID 141361870
3-Propan-2-yl-4,5-dihydro-1,3-thiazol-3-ium
CID 151495965
4-methylsulfanyl-N,N-di(propan-2-yl)butan-1-amine
CID 153742995

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 86048817) is 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is CCCC[N+]1=CSCC1C.
What is the InChIKey of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is KRPZELQHCMNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NS/c1-3-4-5-9-7-10-6-8(9)2/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 158.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 86048817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).