3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium

C7H12NS+ — CID 59716148

IUPAC3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1([N+]2=CSCC2)CC1
InChIInChI=1S/C7H12NS/c1-7(2-3-7)8-4-5-9-6-8/h6H,2-5H2,1H3/q+1
InChIKeyJNHXREOSPGIYCN-UHFFFAOYSA-N
MW142.25 g/mol
LogP1.33
Rot. Bonds1

About 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium

3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 59716148) has the molecular formula C7H12NS+ and a molecular weight of 142.25 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID59716148
Molecular FormulaC7H12NS+
Molecular Weight142.25 g/mol
Exact Mass142.07
IUPAC Name3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1([N+]2=CSCC2)CC1
InChIInChI=1S/C7H12NS/c1-7(2-3-7)8-4-5-9-6-8/h6H,2-5H2,1H3/q+1
InChIKeyJNHXREOSPGIYCN-UHFFFAOYSA-N
XLogP1.33
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 51.33
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-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium (CID 59716148) is 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium is CC1([N+]2=CSCC2)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is JNHXREOSPGIYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NS/c1-7(2-3-7)8-4-5-9-6-8/h6H,2-5H2,1H3/q+1.
What are the key properties of 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium?
3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 142.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 59716148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).