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

C4H8BrNS — CID 69474188

IUPAC3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC[N+]1=CSCC1.[Br-]
InChIInChI=1S/C4H8NS.BrH/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyFRFCJOIMSQACQR-UHFFFAOYSA-M
MW182.09 g/mol
LogP-2.59
Rot. Bonds

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

3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide (PubChem CID 69474188) has the molecular formula C4H8BrNS and a molecular weight of 182.09 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide
PubChem CID69474188
Molecular FormulaC4H8BrNS
Molecular Weight182.09 g/mol
Exact Mass180.96
IUPAC Name3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC[N+]1=CSCC1.[Br-]
InChIInChI=1S/C4H8NS.BrH/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyFRFCJOIMSQACQR-UHFFFAOYSA-M
XLogP-2.59
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-2.59
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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Related Compounds

CID 207768
CID 207768
CID 24195838
CID 24195838
CID 13403330
CID 13403330
CID 18721523
CID 18721523
CID 19020679
CID 19020679
CID 19826783
CID 19826783
CID 23504377
CID 23504377
CID 88563208
CID 88563208
CID 91016220
CID 91016220
CID 123655015
CID 123655015
CID 138677983
CID 138677983
CID 143051369
CID 143051369

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide (CID 69474188) is 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide is C[N+]1=CSCC1.[Br-].
What is the InChIKey of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The InChIKey is FRFCJOIMSQACQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8NS.BrH/c1-5-2-3-6-4-5;/h4H,2-3H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide has a molecular weight of 182.09 g/mol, XLogP of -2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 69474188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).