3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride

C12H18BrClN2OS — CID 119731570

IUPAC3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2cc(Br)cs2)C1
InChIInChI=1S/C12H17BrN2OS.ClH/c13-9-5-11(17-7-9)6-15-12(16)8-2-1-3-10(14)4-8;/h5,7-8,10H,1-4,6,14H2,(H,15,16);1H
InChIKeyOFRHLJRXAYJXGO-UHFFFAOYSA-N
MW353.71 g/mol
LogP3.07
Rot. Bonds3

About 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119731570) has the molecular formula C12H18BrClN2OS and a molecular weight of 353.71 g/mol. Its IUPAC name is 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119731570
Molecular FormulaC12H18BrClN2OS
Molecular Weight353.71 g/mol
Exact Mass352.00
IUPAC Name3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2cc(Br)cs2)C1
InChIInChI=1S/C12H17BrN2OS.ClH/c13-9-5-11(17-7-9)6-15-12(16)8-2-1-3-10(14)4-8;/h5,7-8,10H,1-4,6,14H2,(H,15,16);1H
InChIKeyOFRHLJRXAYJXGO-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
3-amino-N-[(3-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119759833
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
(2S)-N-[(4-bromothiophen-2-yl)methyl]oxolane-2-carboxamide
CID 103872325
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114092399
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786274
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
3-amino-N-[(2-ethylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119798267

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride (CID 119731570) is 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NC1CCCC(C(=O)NCc2cc(Br)cs2)C1.
What is the InChIKey of 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is OFRHLJRXAYJXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS.ClH/c13-9-5-11(17-7-9)6-15-12(16)8-2-1-3-10(14)4-8;/h5,7-8,10H,1-4,6,14H2,(H,15,16);1H.
What are the key properties of 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 353.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119731570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).