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

C11H17BrN2OS — CID 114317795

IUPACN-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCC(CCBr)CNC(=O)c1csc(C)n1
InChIInChI=1S/C11H17BrN2OS/c1-3-9(4-5-12)6-13-11(15)10-7-16-8(2)14-10/h7,9H,3-6H2,1-2H3,(H,13,15)
InChIKeyCTFGAQDIBIYOSG-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.99
Rot. Bonds6

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

N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 114317795) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID114317795
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC NameN-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCC(CCBr)CNC(=O)c1csc(C)n1
InChIInChI=1S/C11H17BrN2OS/c1-3-9(4-5-12)6-13-11(15)10-7-16-8(2)14-10/h7,9H,3-6H2,1-2H3,(H,13,15)
InChIKeyCTFGAQDIBIYOSG-UHFFFAOYSA-N
XLogP2.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.99
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-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942
N-(3-hydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 115703844
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179
N-(3-hydroxy-2-methylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198786
4-methyl-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 82684188
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 106356098
N-(4-hydroxybutan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 81048571
N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide
CID 114317702
N-(4-bromo-2-ethylbutyl)-6-methylpyridine-3-carboxamide
CID 114317633
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
CID 107691145
N-(2-chloro-2-cyclopropylethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 114305258

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 114317795) is N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide is CCC(CCBr)CNC(=O)c1csc(C)n1.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is CTFGAQDIBIYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-3-9(4-5-12)6-13-11(15)10-7-16-8(2)14-10/h7,9H,3-6H2,1-2H3,(H,13,15).
What are the key properties of N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 305.24 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 114317795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).