5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile

C13H18N2OS — CID 113394650

IUPAC5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNC2CCCCCC2O)c1
InChIInChI=1S/C13H18N2OS/c14-7-10-6-11(17-9-10)8-15-12-4-2-1-3-5-13(12)16/h6,9,12-13,15-16H,1-5,8H2
InChIKeyFWTGZAJAPFFIRL-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.40
Rot. Bonds3

About 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile

5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 113394650) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID113394650
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNC2CCCCCC2O)c1
InChIInChI=1S/C13H18N2OS/c14-7-10-6-11(17-9-10)8-15-12-4-2-1-3-5-13(12)16/h6,9,12-13,15-16H,1-5,8H2
InChIKeyFWTGZAJAPFFIRL-UHFFFAOYSA-N
XLogP2.40
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79545724
5-[[(2-ethylsulfanylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114121508
5-[(oxan-4-ylamino)methyl]thiophene-3-carbonitrile
CID 79553461
5-[[(3-methylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114543819
5-[(2-cyclohexylethylamino)methyl]thiophene-3-carbonitrile
CID 79544754
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
5-[[(4-propylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79553308
5-[[(2-hydroxycyclopentyl)amino]methyl]thiophene-3-carboxamide
CID 115735693
5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79553787
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
2-(1,3-thiazol-5-ylmethylamino)cyclohexan-1-ol
CID 62758912

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile (CID 113394650) is 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNC2CCCCCC2O)c1.
What is the InChIKey of 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is FWTGZAJAPFFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-7-10-6-11(17-9-10)8-15-12-4-2-1-3-5-13(12)16/h6,9,12-13,15-16H,1-5,8H2.
What are the key properties of 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxycycloheptyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 113394650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).