N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide

C12H18BrNOS — CID 114315214

IUPACN-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C)s1
InChIInChI=1S/C12H18BrNOS/c1-4-12(5-2,8-13)14-11(15)10-7-6-9(3)16-10/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyYQXLCJRCZDODMS-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.74
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide

N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide (PubChem CID 114315214) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide
PubChem CID114315214
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C)s1
InChIInChI=1S/C12H18BrNOS/c1-4-12(5-2,8-13)14-11(15)10-7-6-9(3)16-10/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyYQXLCJRCZDODMS-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.74
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-[3-(hydroxymethyl)pentan-3-yl]thiophene-2-carboxamide
CID 55209143
N-(2-amino-2-ethylbutyl)-5-methylthiophene-2-carboxamide
CID 81484281
N-(2-ethylbutyl)-5-methylthiophene-2-carboxamide
CID 115612504
N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
CID 114315150
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methylthiophene-2-carboxamide
CID 81486406
5-acetamido-N-[3-(hydroxymethyl)pentan-3-yl]thiophene-2-carboxamide
CID 55081960
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methylthiophene-2-carboxamide;hydrochloride
CID 119606869
N-[3-(bromomethyl)pentan-3-yl]furan-2-carboxamide
CID 114315324
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769
5-bromo-N-[3-(bromomethyl)pentan-3-yl]furan-2-carboxamide
CID 114315141

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide (CID 114315214) is N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide is CCC(CC)(CBr)NC(=O)c1ccc(C)s1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is YQXLCJRCZDODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-4-12(5-2,8-13)14-11(15)10-7-6-9(3)16-10/h6-7H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 304.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 114315214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).