4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole

C10H16BrNS — CID 83142562

IUPAC4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
SMILESCC(C)(C)C(CBr)Cc1cscn1
InChIInChI=1S/C10H16BrNS/c1-10(2,3)8(5-11)4-9-6-13-7-12-9/h6-8H,4-5H2,1-3H3
InChIKeyBHTZVXSSLPEFME-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.74
Rot. Bonds3

About 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole

4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole (PubChem CID 83142562) has the molecular formula C10H16BrNS and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
PubChem CID83142562
Molecular FormulaC10H16BrNS
Molecular Weight262.22 g/mol
Exact Mass261.02
IUPAC Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
SMILESCC(C)(C)C(CBr)Cc1cscn1
InChIInChI=1S/C10H16BrNS/c1-10(2,3)8(5-11)4-9-6-13-7-12-9/h6-8H,4-5H2,1-3H3
InChIKeyBHTZVXSSLPEFME-UHFFFAOYSA-N
XLogP3.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole 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

3,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139092
3,3-dimethyl-N-(2-methylpropyl)-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139055
4-[2-(bromomethyl)pentyl]-1,3-thiazole
CID 66050527
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
CID 83143079
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
2-methyl-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62529899
4-(2-bromohexyl)-1,3-thiazole
CID 174586492
4-(2,2,2-trichloroethyl)-1,3-thiazole
CID 90764072
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
2-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62530688

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole?
The IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole (CID 83142562) is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole is CC(C)(C)C(CBr)Cc1cscn1.
What is the InChIKey of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole?
The InChIKey is BHTZVXSSLPEFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNS/c1-10(2,3)8(5-11)4-9-6-13-7-12-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole?
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole has a molecular weight of 262.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole is sourced from PubChem (CID 83142562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).