5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride

C12H17ClN2OS — CID 115673980

IUPAC5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1csc(CNC2(CCO)CCC2)c1
InChIInChI=1S/C12H16N2OS.ClH/c13-7-10-6-11(16-9-10)8-14-12(4-5-15)2-1-3-12;/h6,9,14-15H,1-5,8H2;1H
InChIKeyUOJDGJOIUGJNES-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.44
Rot. Bonds5

About 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride

5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride (PubChem CID 115673980) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride
PubChem CID115673980
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1csc(CNC2(CCO)CCC2)c1
InChIInChI=1S/C12H16N2OS.ClH/c13-7-10-6-11(16-9-10)8-14-12(4-5-15)2-1-3-12;/h6,9,14-15H,1-5,8H2;1H
InChIKeyUOJDGJOIUGJNES-UHFFFAOYSA-N
XLogP2.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]thiophene-3-carbonitrile
CID 115763203
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-3-carbonitrile
CID 115673657
5-[[(1-methylcyclobutyl)methylamino]methyl]thiophene-3-carbonitrile
CID 103735904
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]ethanol;hydrochloride
CID 115673976
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile
CID 113394650
5-[(1-cyclobutylethylamino)methyl]thiophene-3-carbonitrile
CID 115768375
5-[(2-cyclohexylethylamino)methyl]thiophene-3-carbonitrile
CID 79544754
5-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79614229
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride?
The IUPAC name of 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride (CID 115673980) is 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride?
The canonical SMILES for 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride is Cl.N#Cc1csc(CNC2(CCO)CCC2)c1.
What is the InChIKey of 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride?
The InChIKey is UOJDGJOIUGJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS.ClH/c13-7-10-6-11(16-9-10)8-14-12(4-5-15)2-1-3-12;/h6,9,14-15H,1-5,8H2;1H.
What are the key properties of 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride?
5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride has a molecular weight of 272.80 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-hydroxyethyl)cyclobutyl]amino]methyl]thiophene-3-carbonitrile;hydrochloride is sourced from PubChem (CID 115673980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).