1-(thian-3-ylamino)isoquinolin-7-ol

C14H16N2OS — CID 106539790

IUPAC1-(thian-3-ylamino)isoquinolin-7-ol
SMILESOc1ccc2ccnc(NC3CCCSC3)c2c1
InChIInChI=1S/C14H16N2OS/c17-12-4-3-10-5-6-15-14(13(10)8-12)16-11-2-1-7-18-9-11/h3-6,8,11,17H,1-2,7,9H2,(H,15,16)
InChIKeyGKTQXBAJCDPFQW-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.25
Rot. Bonds2

About 1-(thian-3-ylamino)isoquinolin-7-ol

1-(thian-3-ylamino)isoquinolin-7-ol (PubChem CID 106539790) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(thian-3-ylamino)isoquinolin-7-ol.

Molecular Properties

Compound Name1-(thian-3-ylamino)isoquinolin-7-ol
PubChem CID106539790
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(thian-3-ylamino)isoquinolin-7-ol
SMILESOc1ccc2ccnc(NC3CCCSC3)c2c1
InChIInChI=1S/C14H16N2OS/c17-12-4-3-10-5-6-15-14(13(10)8-12)16-11-2-1-7-18-9-11/h3-6,8,11,17H,1-2,7,9H2,(H,15,16)
InChIKeyGKTQXBAJCDPFQW-UHFFFAOYSA-N
XLogP3.25
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-oxothian-4-yl)amino]isoquinolin-7-ol
CID 106539617
1-(8-azabicyclo[3.2.1]octan-3-ylamino)isoquinolin-7-ol
CID 106540413
1-[[2-(hydroxymethyl)cyclohexyl]amino]isoquinolin-7-ol
CID 106362148
1-[[2-(aminomethyl)cyclopentyl]amino]isoquinolin-7-ol
CID 106540779
1-(1-cyclobutylethylamino)isoquinolin-7-ol
CID 106539803
4-(thian-3-ylamino)phenol
CID 62873090
6-methoxy-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106540034
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
1-[[2-(chloromethyl)cyclopentyl]methylamino]isoquinolin-7-ol
CID 106542785
1-[(2-chlorocyclopentyl)methylamino]isoquinolin-7-ol
CID 106542779
3-methyl-N-(thian-3-yl)quinoxalin-2-amine
CID 115675173
1-(oxan-3-ylmethylamino)isoquinolin-7-ol
CID 106537797

Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-ylamino)isoquinolin-7-ol?
The IUPAC name of 1-(thian-3-ylamino)isoquinolin-7-ol (CID 106539790) is 1-(thian-3-ylamino)isoquinolin-7-ol.
What is the SMILES notation for 1-(thian-3-ylamino)isoquinolin-7-ol?
The canonical SMILES for 1-(thian-3-ylamino)isoquinolin-7-ol is Oc1ccc2ccnc(NC3CCCSC3)c2c1.
What is the InChIKey of 1-(thian-3-ylamino)isoquinolin-7-ol?
The InChIKey is GKTQXBAJCDPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-12-4-3-10-5-6-15-14(13(10)8-12)16-11-2-1-7-18-9-11/h3-6,8,11,17H,1-2,7,9H2,(H,15,16).
What are the key properties of 1-(thian-3-ylamino)isoquinolin-7-ol?
1-(thian-3-ylamino)isoquinolin-7-ol has a molecular weight of 260.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-ylamino)isoquinolin-7-ol is sourced from PubChem (CID 106539790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).