N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide

C12H14BrNOS — CID 47250169

IUPACN-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CC=CCC1
InChIInChI=1S/C12H14BrNOS/c13-10-6-11(16-8-10)7-14-12(15)9-4-2-1-3-5-9/h1-2,6,8-9H,3-5,7H2,(H,14,15)
InChIKeyLXIFMLYRXWEHMQ-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.48
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide

N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 47250169) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID47250169
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CC=CCC1
InChIInChI=1S/C12H14BrNOS/c13-10-6-11(16-8-10)7-14-12(15)9-4-2-1-3-5-9/h1-2,6,8-9H,3-5,7H2,(H,14,15)
InChIKeyLXIFMLYRXWEHMQ-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114092399
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119731570
(2S)-N-[(4-bromothiophen-2-yl)methyl]oxolane-2-carboxamide
CID 103872325
2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 104702810
2-amino-N-[(4-bromothiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731564
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 73167874
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
(1S)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]cyclohex-3-ene-1-carboxamide
CID 99877543

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 47250169) is N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1cc(Br)cs1)C1CC=CCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is LXIFMLYRXWEHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-10-6-11(16-8-10)7-14-12(15)9-4-2-1-3-5-9/h1-2,6,8-9H,3-5,7H2,(H,14,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 300.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 47250169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).