5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile

C12H11N3S — CID 115675324

IUPAC5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccccn2)s1
InChIInChI=1S/C12H11N3S/c13-7-11-4-5-12(16-11)9-14-8-10-3-1-2-6-15-10/h1-6,14H,8-9H2
InChIKeyYRKZXOLENMTBCY-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.30
Rot. Bonds4

About 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile

5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675324) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675324
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccccn2)s1
InChIInChI=1S/C12H11N3S/c13-7-11-4-5-12(16-11)9-14-8-10-3-1-2-6-15-10/h1-6,14H,8-9H2
InChIKeyYRKZXOLENMTBCY-UHFFFAOYSA-N
XLogP2.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile (CID 115675324) is 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCc2ccccn2)s1.
What is the InChIKey of 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is YRKZXOLENMTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-7-11-4-5-12(16-11)9-14-8-10-3-1-2-6-15-10/h1-6,14H,8-9H2.
What are the key properties of 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).