4-bromo-2-methyl-4,5-dihydro-1,3-thiazole

C4H6BrNS — CID 68609538

IUPAC4-bromo-2-methyl-4,5-dihydro-1,3-thiazole
SMILESCC1=NC(Br)CS1
InChIInChI=1S/C4H6BrNS/c1-3-6-4(5)2-7-3/h4H,2H2,1H3
InChIKeyKQOIMOBDKLPGPM-UHFFFAOYSA-N
MW180.07 g/mol
LogP1.87
Rot. Bonds

About 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole

4-bromo-2-methyl-4,5-dihydro-1,3-thiazole (PubChem CID 68609538) has the molecular formula C4H6BrNS and a molecular weight of 180.07 g/mol. Its IUPAC name is 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-methyl-4,5-dihydro-1,3-thiazole
PubChem CID68609538
Molecular FormulaC4H6BrNS
Molecular Weight180.07 g/mol
Exact Mass178.94
IUPAC Name4-bromo-2-methyl-4,5-dihydro-1,3-thiazole
SMILESCC1=NC(Br)CS1
InChIInChI=1S/C4H6BrNS/c1-3-6-4(5)2-7-3/h4H,2H2,1H3
InChIKeyKQOIMOBDKLPGPM-UHFFFAOYSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.07
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 535043
4-bromo-2-methylsulfanyl-4,5-dihydro-1,3-thiazole
CID 176913798
2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole
CID 59168900
N,2-dimethyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 90126407
2-methyl-N-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 89161636
3-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)propanamide
CID 166726031
4-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 70274867
4-[6-(2,5-dimethylphenyl)-3-pyridinyl]-2-methyl-4,5-dihydro-1,3-thiazole
CID 70315062
2-bromo-4-methoxy-4,5-dihydro-1,3-thiazole
CID 138485907
N,2-dimethyl-5,6-dihydro-4H-1,3-thiazine-4-carboxamide
CID 118973566
(4R)-4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole
CID 58348711
methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 71039174

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole (CID 68609538) is 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole is CC1=NC(Br)CS1.
What is the InChIKey of 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole?
The InChIKey is KQOIMOBDKLPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNS/c1-3-6-4(5)2-7-3/h4H,2H2,1H3.
What are the key properties of 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole?
4-bromo-2-methyl-4,5-dihydro-1,3-thiazole has a molecular weight of 180.07 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 68609538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).