3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide

C13H17Br2NOS — CID 103969700

IUPAC3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1sccc1Br
InChIInChI=1S/C13H17Br2NOS/c14-8-13(5-2-1-3-6-13)9-16-12(17)11-10(15)4-7-18-11/h4,7H,1-3,5-6,8-9H2,(H,16,17)
InChIKeySMJWEDOGXFTFOU-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.59
Rot. Bonds4

About 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide

3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide (PubChem CID 103969700) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
PubChem CID103969700
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC Name3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1(CBr)CCCCC1)c1sccc1Br
InChIInChI=1S/C13H17Br2NOS/c14-8-13(5-2-1-3-6-13)9-16-12(17)11-10(15)4-7-18-11/h4,7H,1-3,5-6,8-9H2,(H,16,17)
InChIKeySMJWEDOGXFTFOU-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.59
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

3-bromo-N-[(1-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 103753311
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156
3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-methoxythiophene-2-carboxamide
CID 115456415
N-[[1-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 115364345
3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
CID 114303411
2,4-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107941343
5-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 115364247
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 103969987
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide (CID 103969700) is 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide is O=C(NCC1(CBr)CCCCC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide?
The InChIKey is SMJWEDOGXFTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c14-8-13(5-2-1-3-6-13)9-16-12(17)11-10(15)4-7-18-11/h4,7H,1-3,5-6,8-9H2,(H,16,17).
What are the key properties of 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide?
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide has a molecular weight of 395.16 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 103969700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).