2-(thian-4-ylmethylamino)pyridine-3-carbonitrile

C12H15N3S — CID 115625296

IUPAC2-(thian-4-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCC1CCSCC1
InChIInChI=1S/C12H15N3S/c13-8-11-2-1-5-14-12(11)15-9-10-3-6-16-7-4-10/h1-2,5,10H,3-4,6-7,9H2,(H,14,15)
InChIKeyQCZBLQQZPHAKTR-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.51
Rot. Bonds3

About 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile

2-(thian-4-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 115625296) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(thian-4-ylmethylamino)pyridine-3-carbonitrile
PubChem CID115625296
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-(thian-4-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCC1CCSCC1
InChIInChI=1S/C12H15N3S/c13-8-11-2-1-5-14-12(11)15-9-10-3-6-16-7-4-10/h1-2,5,10H,3-4,6-7,9H2,(H,14,15)
InChIKeyQCZBLQQZPHAKTR-UHFFFAOYSA-N
XLogP2.51
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiolan-3-ylmethylamino)pyridine-2-carbonitrile
CID 107296225
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
2-(3,4-dihydro-2H-chromen-3-ylmethylamino)pyridine-3-carbonitrile
CID 47115313
2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 49227412
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
CID 104695484
2-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145917
2-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95146122
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
2-[[4-(methylamino)cyclohexyl]amino]pyridine-3-carbonitrile
CID 79110256
3-amino-2-(cyclopentylmethylamino)pyridine-4-carbonitrile
CID 82817445
2-[[(3R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95142455
2-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 154796204

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile (CID 115625296) is 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile is N#Cc1cccnc1NCC1CCSCC1.
What is the InChIKey of 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is QCZBLQQZPHAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-8-11-2-1-5-14-12(11)15-9-10-3-6-16-7-4-10/h1-2,5,10H,3-4,6-7,9H2,(H,14,15).
What are the key properties of 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
2-(thian-4-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 115625296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).