5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile

C13H18N2OS — CID 115909562

IUPAC5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNC2(CO)CCCCC2)s1
InChIInChI=1S/C13H18N2OS/c14-8-11-4-5-12(17-11)9-15-13(10-16)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7,9-10H2
InChIKeyDENDPHABEOZQRA-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.40
Rot. Bonds4

About 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile

5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile (PubChem CID 115909562) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile
PubChem CID115909562
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNC2(CO)CCCCC2)s1
InChIInChI=1S/C13H18N2OS/c14-8-11-4-5-12(17-11)9-15-13(10-16)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7,9-10H2
InChIKeyDENDPHABEOZQRA-UHFFFAOYSA-N
XLogP2.40
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile (CID 115909562) is 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNC2(CO)CCCCC2)s1.
What is the InChIKey of 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile?
The InChIKey is DENDPHABEOZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-8-11-4-5-12(17-11)9-15-13(10-16)6-2-1-3-7-13/h4-5,15-16H,1-3,6-7,9-10H2.
What are the key properties of 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile?
5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115909562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).