N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

C11H16BrNOS — CID 83178836

IUPACN-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)CCBr)sc1C
InChIInChI=1S/C11H16BrNOS/c1-7-6-10(15-9(7)3)11(14)13-8(2)4-5-12/h6,8H,4-5H2,1-3H3,(H,13,14)
InChIKeyIONDTZBGFUJENW-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.27
Rot. Bonds4

About N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 83178836) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID83178836
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC NameN-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)CCBr)sc1C
InChIInChI=1S/C11H16BrNOS/c1-7-6-10(15-9(7)3)11(14)13-8(2)4-5-12/h6,8H,4-5H2,1-3H3,(H,13,14)
InChIKeyIONDTZBGFUJENW-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-carboxamide
CID 83178239
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
N-(3-aminobutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65239032
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
N-[(1R)-1-(4-bromophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 31495830
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
N-(2-chloropropyl)-4,5-dimethylthiophene-2-carboxamide
CID 114296674

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (CID 83178836) is N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)NC(C)CCBr)sc1C.
What is the InChIKey of N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is IONDTZBGFUJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-7-6-10(15-9(7)3)11(14)13-8(2)4-5-12/h6,8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 290.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 83178836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).