N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide

C12H16BrNOS — CID 115456441

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CC2)sc1C
InChIInChI=1S/C12H16BrNOS/c1-8-5-10(16-9(8)2)11(15)14-7-12(6-13)3-4-12/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyKKPINQAXDRNYEJ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.27
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 115456441) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID115456441
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2(CBr)CC2)sc1C
InChIInChI=1S/C12H16BrNOS/c1-8-5-10(16-9(8)2)11(15)14-7-12(6-13)3-4-12/h5H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyKKPINQAXDRNYEJ-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
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

N-[[1-(bromomethyl)cyclohexyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113359984
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
5-ethyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylthiophene-2-carboxamide
CID 80711832
5-bromo-4-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-2-carboxamide
CID 107299384
5-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 115364247
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
CID 115456438
5-[(1-ethylcyclopropyl)methylcarbamoyl]-2-methylthiophene-3-sulfonyl chloride
CID 114102246
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5-methyl-4-propylthiophene-2-carboxamide
CID 114751448
N-(2-acetamidoethyl)-4,5-dimethylthiophene-2-carboxamide
CID 30596154
N-[(2R)-2-hydroxypropyl]-4,5-dimethylthiophene-2-carboxamide
CID 83031116
N-(2-chloropropyl)-4,5-dimethylthiophene-2-carboxamide
CID 114296674
N-(3-hydroxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 43391417

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide (CID 115456441) is N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)NCC2(CBr)CC2)sc1C.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is KKPINQAXDRNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-5-10(16-9(8)2)11(15)14-7-12(6-13)3-4-12/h5H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 302.24 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-[[1-(bromomethyl)cyclopropyl]methyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 115456441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).