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

C16H17N3S — CID 80600302

IUPAC4-(thian-2-ylmethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCC1CCCCS1
InChIInChI=1S/C16H17N3S/c17-9-12-10-18-15-7-2-1-6-14(15)16(12)19-11-13-5-3-4-8-20-13/h1-2,6-7,10,13H,3-5,8,11H2,(H,18,19)
InChIKeyHGWXHERTZJPQEF-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.80
Rot. Bonds3

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

4-(thian-2-ylmethylamino)quinoline-3-carbonitrile (PubChem CID 80600302) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(thian-2-ylmethylamino)quinoline-3-carbonitrile
PubChem CID80600302
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name4-(thian-2-ylmethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCC1CCCCS1
InChIInChI=1S/C16H17N3S/c17-9-12-10-18-15-7-2-1-6-14(15)16(12)19-11-13-5-3-4-8-20-13/h1-2,6-7,10,13H,3-5,8,11H2,(H,18,19)
InChIKeyHGWXHERTZJPQEF-UHFFFAOYSA-N
XLogP3.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile
CID 80527822
4-[(2-methylcyclohexyl)amino]quinoline-3-carbonitrile
CID 43668956
4-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
CID 154761477
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methylamino]quinoline-3-carbonitrile
CID 167894156
N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 115657281
4-(3-hydroxypropylamino)quinoline-3-carbonitrile
CID 43668972
4-[(5-methylpyrazin-2-yl)methylamino]quinoline-3-carbonitrile
CID 62846842
4-(1,3-thiazol-4-ylmethylamino)quinoline-3-carbonitrile
CID 55258412
4-[(4-hydroxycyclohexyl)amino]quinoline-3-carbonitrile
CID 43668939
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942

Frequently Asked Questions

What is the IUPAC name of 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile (CID 80600302) is 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCC1CCCCS1.
What is the InChIKey of 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile?
The InChIKey is HGWXHERTZJPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-9-12-10-18-15-7-2-1-6-14(15)16(12)19-11-13-5-3-4-8-20-13/h1-2,6-7,10,13H,3-5,8,11H2,(H,18,19).
What are the key properties of 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile?
4-(thian-2-ylmethylamino)quinoline-3-carbonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-2-ylmethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 80600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).