2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide

C9H8Br3NOS — CID 107966316

IUPAC2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
SMILESO=C(NC1(CBr)CC1)c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br3NOS/c10-4-9(1-2-9)13-8(14)5-3-6(11)15-7(5)12/h3H,1-2,4H2,(H,13,14)
InChIKeyNYXPBOGPFBFANQ-UHFFFAOYSA-N
MW417.95 g/mol
LogP3.93
Rot. Bonds3

About 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide

2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide (PubChem CID 107966316) has the molecular formula C9H8Br3NOS and a molecular weight of 417.95 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
PubChem CID107966316
Molecular FormulaC9H8Br3NOS
Molecular Weight417.95 g/mol
Exact Mass414.79
IUPAC Name2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide
SMILESO=C(NC1(CBr)CC1)c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br3NOS/c10-4-9(1-2-9)13-8(14)5-3-6(11)15-7(5)12/h3H,1-2,4H2,(H,13,14)
InChIKeyNYXPBOGPFBFANQ-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 53.93
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

2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
4-bromo-N-[1-(bromomethyl)cyclobutyl]thiophene-3-carboxamide
CID 164647494
5-bromo-N-[1-(bromomethyl)cyclopropyl]-2-hydroxybenzamide
CID 107730507
2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide
CID 107941451
3,5-dibromo-N-[1-(bromomethyl)cyclopentyl]benzamide
CID 107975111
1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103925797
N-[1-(bromomethyl)cyclopropyl]-2,5-dihydroxybenzamide
CID 107726184
2,5-dibromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-3-carboxamide
CID 103839382
4-bromo-N-[1-(bromomethyl)cyclohexyl]-2-chlorobenzamide
CID 113275517
N-[1-(bromomethyl)cyclopentyl]-2,5-dichlorobenzamide
CID 114311325
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 103932825

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide (CID 107966316) is 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide is O=C(NC1(CBr)CC1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide?
The InChIKey is NYXPBOGPFBFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3NOS/c10-4-9(1-2-9)13-8(14)5-3-6(11)15-7(5)12/h3H,1-2,4H2,(H,13,14).
What are the key properties of 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide?
2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide has a molecular weight of 417.95 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[1-(bromomethyl)cyclopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 107966316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).