8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine

C14H19N3OS — CID 103139222

IUPAC8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine
SMILESCC(CCS(C)=O)Nc1ccc(N)c2ccncc12
InChIInChI=1S/C14H19N3OS/c1-10(6-8-19(2)18)17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10,17H,6,8,15H2,1-2H3
InChIKeySLIXGGSYMQJXSE-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.39
Rot. Bonds5

About 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine

8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine (PubChem CID 103139222) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine
PubChem CID103139222
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine
SMILESCC(CCS(C)=O)Nc1ccc(N)c2ccncc12
InChIInChI=1S/C14H19N3OS/c1-10(6-8-19(2)18)17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10,17H,6,8,15H2,1-2H3
InChIKeySLIXGGSYMQJXSE-UHFFFAOYSA-N
XLogP2.39
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine (CID 103139222) is 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine is CC(CCS(C)=O)Nc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine?
The InChIKey is SLIXGGSYMQJXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(6-8-19(2)18)17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10,17H,6,8,15H2,1-2H3.
What are the key properties of 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine?
8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine has a molecular weight of 277.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-methylsulfinylbutan-2-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103139222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).