N-(4-bromobutyl)-1,3-thiazole-4-carboxamide

C8H11BrN2OS — CID 106845763

IUPACN-(4-bromobutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCBr)c1cscn1
InChIInChI=1S/C8H11BrN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h5-6H,1-4H2,(H,10,12)
InChIKeyTYERJQJHRJTGMF-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.05
Rot. Bonds5

About N-(4-bromobutyl)-1,3-thiazole-4-carboxamide

N-(4-bromobutyl)-1,3-thiazole-4-carboxamide (PubChem CID 106845763) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is N-(4-bromobutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-1,3-thiazole-4-carboxamide
PubChem CID106845763
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC NameN-(4-bromobutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCBr)c1cscn1
InChIInChI=1S/C8H11BrN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h5-6H,1-4H2,(H,10,12)
InChIKeyTYERJQJHRJTGMF-UHFFFAOYSA-N
XLogP2.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055
2-(1,3-thiazole-4-carbonylamino)ethyl carbamate
CID 83205186
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 110462196
N-[2-[ethyl(propyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 103719294
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1,3-thiazole-4-carboxamide
CID 114758265
N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 63038406
4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
CID 63024069
N-(3-amino-3-hydroxyiminopropyl)-1,3-thiazole-4-carboxamide
CID 76982242

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-bromobutyl)-1,3-thiazole-4-carboxamide (CID 106845763) is N-(4-bromobutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-1,3-thiazole-4-carboxamide is O=C(NCCCCBr)c1cscn1.
What is the InChIKey of N-(4-bromobutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is TYERJQJHRJTGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h5-6H,1-4H2,(H,10,12).
What are the key properties of N-(4-bromobutyl)-1,3-thiazole-4-carboxamide?
N-(4-bromobutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 263.16 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 106845763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).