3-propyl-4,5-dihydro-1,3-thiazol-3-ium

C6H12NS+ — CID 19020679

IUPAC3-propyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCC[N+]1=CSCC1
InChIInChI=1S/C6H12NS/c1-2-3-7-4-5-8-6-7/h6H,2-5H2,1H3/q+1
InChIKeyKGIFLLIFKRWOBU-UHFFFAOYSA-N
MW130.24 g/mol
LogP1.18
Rot. Bonds2

About 3-propyl-4,5-dihydro-1,3-thiazol-3-ium

3-propyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 19020679) has the molecular formula C6H12NS+ and a molecular weight of 130.24 g/mol. Its IUPAC name is 3-propyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-propyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID19020679
Molecular FormulaC6H12NS+
Molecular Weight130.24 g/mol
Exact Mass130.07
IUPAC Name3-propyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCCC[N+]1=CSCC1
InChIInChI=1S/C6H12NS/c1-2-3-7-4-5-8-6-7/h6H,2-5H2,1H3/q+1
InChIKeyKGIFLLIFKRWOBU-UHFFFAOYSA-N
XLogP1.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-propyl-4,5-dihydro-1,3-thiazol-3-ium (CID 19020679) is 3-propyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-propyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-propyl-4,5-dihydro-1,3-thiazol-3-ium is CCC[N+]1=CSCC1.
What is the InChIKey of 3-propyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is KGIFLLIFKRWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NS/c1-2-3-7-4-5-8-6-7/h6H,2-5H2,1H3/q+1.
What are the key properties of 3-propyl-4,5-dihydro-1,3-thiazol-3-ium?
3-propyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 130.24 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 19020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).