N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide

C12H17BrClNOS — CID 103405901

IUPACN-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESCCCCN(CCBr)C(=O)c1scc(C)c1Cl
InChIInChI=1S/C12H17BrClNOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3
InChIKeyNDRHRRVRHPDZOL-UHFFFAOYSA-N
MW338.70 g/mol
LogP4.35
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide

N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103405901) has the molecular formula C12H17BrClNOS and a molecular weight of 338.70 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103405901
Molecular FormulaC12H17BrClNOS
Molecular Weight338.70 g/mol
Exact Mass336.99
IUPAC NameN-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESCCCCN(CCBr)C(=O)c1scc(C)c1Cl
InChIInChI=1S/C12H17BrClNOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3
InChIKeyNDRHRRVRHPDZOL-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide
CID 103405838
3-chloro-N-(3-chloropropyl)-N-ethyl-4-methylthiophene-2-carboxamide
CID 103406170
N-(2-bromoethyl)-3-chloro-N-propylthiophene-2-carboxamide
CID 80666056
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
methyl 2-[(3-chloro-4-methylthiophene-2-carbonyl)-ethylamino]acetate
CID 103403990
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide
CID 80662596
N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 106846016
2-bromoethyl(butyl)carbamic acid
CID 87814426
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
CID 102922718

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide (CID 103405901) is N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide is CCCCN(CCBr)C(=O)c1scc(C)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is NDRHRRVRHPDZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide?
N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 338.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103405901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).