8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine

C12H15N3S — CID 103138347

IUPAC8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
SMILESCSCCNc1ccc(N)c2ccncc12
InChIInChI=1S/C12H15N3S/c1-16-7-6-15-12-3-2-11(13)9-4-5-14-8-10(9)12/h2-5,8,15H,6-7,13H2,1H3
InChIKeyTVHCDEVSZHJWPV-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.59
Rot. Bonds4

About 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine

8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine (PubChem CID 103138347) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
PubChem CID103138347
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
SMILESCSCCNc1ccc(N)c2ccncc12
InChIInChI=1S/C12H15N3S/c1-16-7-6-15-12-3-2-11(13)9-4-5-14-8-10(9)12/h2-5,8,15H,6-7,13H2,1H3
InChIKeyTVHCDEVSZHJWPV-UHFFFAOYSA-N
XLogP2.59
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
1-[(5-aminoisoquinolin-8-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243983
5-N-butylisoquinoline-5,8-diamine
CID 43448702
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-[(1-methylcyclopentyl)methyl]isoquinoline-5,8-diamine
CID 103138316
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
CID 103139262
8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
CID 103138436

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine (CID 103138347) is 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine is CSCCNc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine?
The InChIKey is TVHCDEVSZHJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-16-7-6-15-12-3-2-11(13)9-4-5-14-8-10(9)12/h2-5,8,15H,6-7,13H2,1H3.
What are the key properties of 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine?
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine has a molecular weight of 233.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).