8-(3-methylbutylsulfanyl)isoquinolin-5-amine

C14H18N2S — CID 107748090

IUPAC8-(3-methylbutylsulfanyl)isoquinolin-5-amine
SMILESCC(C)CCSc1ccc(N)c2ccncc12
InChIInChI=1S/C14H18N2S/c1-10(2)6-8-17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10H,6,8,15H2,1-2H3
InChIKeyQDQHXYYPSOJOMV-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.96
Rot. Bonds4

About 8-(3-methylbutylsulfanyl)isoquinolin-5-amine

8-(3-methylbutylsulfanyl)isoquinolin-5-amine (PubChem CID 107748090) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 8-(3-methylbutylsulfanyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(3-methylbutylsulfanyl)isoquinolin-5-amine
PubChem CID107748090
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name8-(3-methylbutylsulfanyl)isoquinolin-5-amine
SMILESCC(C)CCSc1ccc(N)c2ccncc12
InChIInChI=1S/C14H18N2S/c1-10(2)6-8-17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10H,6,8,15H2,1-2H3
InChIKeyQDQHXYYPSOJOMV-UHFFFAOYSA-N
XLogP3.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylbutylsulfanyl)isoquinolin-5-amine?
The IUPAC name of 8-(3-methylbutylsulfanyl)isoquinolin-5-amine (CID 107748090) is 8-(3-methylbutylsulfanyl)isoquinolin-5-amine.
What is the SMILES notation for 8-(3-methylbutylsulfanyl)isoquinolin-5-amine?
The canonical SMILES for 8-(3-methylbutylsulfanyl)isoquinolin-5-amine is CC(C)CCSc1ccc(N)c2ccncc12.
What is the InChIKey of 8-(3-methylbutylsulfanyl)isoquinolin-5-amine?
The InChIKey is QDQHXYYPSOJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)6-8-17-14-4-3-13(15)11-5-7-16-9-12(11)14/h3-5,7,9-10H,6,8,15H2,1-2H3.
What are the key properties of 8-(3-methylbutylsulfanyl)isoquinolin-5-amine?
8-(3-methylbutylsulfanyl)isoquinolin-5-amine has a molecular weight of 246.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutylsulfanyl)isoquinolin-5-amine is sourced from PubChem (CID 107748090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).