4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile

C12H15N3S — CID 80585596

IUPAC4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNCC2CCCS2)ccn1
InChIInChI=1S/C12H15N3S/c13-7-11-6-10(3-4-15-11)8-14-9-12-2-1-5-16-12/h3-4,6,12,14H,1-2,5,8-9H2
InChIKeyMTVULAVNTDNEBL-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.94
Rot. Bonds4

About 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile

4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile (PubChem CID 80585596) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
PubChem CID80585596
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNCC2CCCS2)ccn1
InChIInChI=1S/C12H15N3S/c13-7-11-6-10(3-4-15-11)8-14-9-12-2-1-5-16-12/h3-4,6,12,14H,1-2,5,8-9H2
InChIKeyMTVULAVNTDNEBL-UHFFFAOYSA-N
XLogP1.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile (CID 80585596) is 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile is N#Cc1cc(CNCC2CCCS2)ccn1.
What is the InChIKey of 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is MTVULAVNTDNEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-7-11-6-10(3-4-15-11)8-14-9-12-2-1-5-16-12/h3-4,6,12,14H,1-2,5,8-9H2.
What are the key properties of 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile?
4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 80585596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).