4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile

C16H17N3S — CID 80527822

IUPAC4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCC1(CNc2c(C#N)cnc3ccccc23)CCCS1
InChIInChI=1S/C16H17N3S/c1-16(7-4-8-20-16)11-19-15-12(9-17)10-18-14-6-3-2-5-13(14)15/h2-3,5-6,10H,4,7-8,11H2,1H3,(H,18,19)
InChIKeyWUYDTSVHEGCJQU-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.80
Rot. Bonds3

About 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile

4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 80527822) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile
PubChem CID80527822
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCC1(CNc2c(C#N)cnc3ccccc23)CCCS1
InChIInChI=1S/C16H17N3S/c1-16(7-4-8-20-16)11-19-15-12(9-17)10-18-14-6-3-2-5-13(14)15/h2-3,5-6,10H,4,7-8,11H2,1H3,(H,18,19)
InChIKeyWUYDTSVHEGCJQU-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-[(1-methylcyclopropyl)amino]quinoline-3-carbonitrile
CID 113485505
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-(thian-2-ylmethylamino)quinoline-3-carbonitrile
CID 80600302
4-[(5-methylpyrazin-2-yl)methylamino]quinoline-3-carbonitrile
CID 62846842
4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile
CID 79033709
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]quinoline-3-carbonitrile
CID 43668936
4-(1,3-thiazol-4-ylmethylamino)quinoline-3-carbonitrile
CID 55258412
4-(3-hydroxypropylamino)quinoline-3-carbonitrile
CID 43668972
2-[(3-cyanoquinolin-4-yl)amino]-N,N-dimethylacetamide
CID 43668990
4-(4-methylpentylamino)quinoline-3-carbonitrile
CID 61038828
4-[2-(2-hydroxypropylamino)ethylamino]quinoline-3-carbonitrile
CID 104594174

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile (CID 80527822) is 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile is CC1(CNc2c(C#N)cnc3ccccc23)CCCS1.
What is the InChIKey of 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is WUYDTSVHEGCJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-16(7-4-8-20-16)11-19-15-12(9-17)10-18-14-6-3-2-5-13(14)15/h2-3,5-6,10H,4,7-8,11H2,1H3,(H,18,19).
What are the key properties of 4-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile?
4-[(2-methylthiolan-2-yl)methylamino]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-[(2-methylthiolan-2-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 80527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).