N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide

C7H9BrN2OS — CID 65198942

IUPACN-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCBr)cs1
InChIInChI=1S/C7H9BrN2OS/c1-5-10-6(4-12-5)7(11)9-3-2-8/h4H,2-3H2,1H3,(H,9,11)
InChIKeyXICUINKSIYHJCJ-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.58
Rot. Bonds3

About N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide

N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 65198942) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID65198942
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC NameN-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCBr)cs1
InChIInChI=1S/C7H9BrN2OS/c1-5-10-6(4-12-5)7(11)9-3-2-8/h4H,2-3H2,1H3,(H,9,11)
InChIKeyXICUINKSIYHJCJ-UHFFFAOYSA-N
XLogP1.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 110647682
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
N-(5-iodopentyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 107322343
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
N-(3-hydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 115703844
N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 114317795
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 86968215
N-(3-hydroxy-2-methylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198786
2-methyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 50981357
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 47445429

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 65198942) is N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCCBr)cs1.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is XICUINKSIYHJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-5-10-6(4-12-5)7(11)9-3-2-8/h4H,2-3H2,1H3,(H,9,11).
What are the key properties of N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 249.13 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 65198942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).