N'-isoquinolin-5-ylsulfanylethane-1,2-diamine

C11H13N3S — CID 171637612

IUPACN'-isoquinolin-5-ylsulfanylethane-1,2-diamine
SMILESNCCNSc1cccc2cnccc12
InChIInChI=1S/C11H13N3S/c12-5-7-14-15-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKeyPSOGVKJIOJPOFF-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.79
Rot. Bonds4

About N'-isoquinolin-5-ylsulfanylethane-1,2-diamine

N'-isoquinolin-5-ylsulfanylethane-1,2-diamine (PubChem CID 171637612) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N'-isoquinolin-5-ylsulfanylethane-1,2-diamine.

Molecular Properties

Compound NameN'-isoquinolin-5-ylsulfanylethane-1,2-diamine
PubChem CID171637612
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC NameN'-isoquinolin-5-ylsulfanylethane-1,2-diamine
SMILESNCCNSc1cccc2cnccc12
InChIInChI=1S/C11H13N3S/c12-5-7-14-15-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKeyPSOGVKJIOJPOFF-UHFFFAOYSA-N
XLogP1.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-naphthalen-1-ylsulfanylmethanediamine
CID 142909426
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
S-isoquinolin-8-ylthiohydroxylamine
CID 145138115
N-(2-aminoethyl)isoquinoline-8-sulfonamide
CID 14820604
(1-isoquinolin-5-yl-2-methylsulfanylethyl)hydrazine
CID 105213991
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
2-isoquinolin-5-yl-2-methylpropan-1-amine
CID 81020773
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
ethane;isoquinolin-5-amine
CID 143675367
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
isoquinoline;N'-phenylethane-1,2-diamine
CID 67835553
2-amino-2-isoquinolin-5-ylethanol
CID 55271452

Frequently Asked Questions

What is the IUPAC name of N'-isoquinolin-5-ylsulfanylethane-1,2-diamine?
The IUPAC name of N'-isoquinolin-5-ylsulfanylethane-1,2-diamine (CID 171637612) is N'-isoquinolin-5-ylsulfanylethane-1,2-diamine.
What is the SMILES notation for N'-isoquinolin-5-ylsulfanylethane-1,2-diamine?
The canonical SMILES for N'-isoquinolin-5-ylsulfanylethane-1,2-diamine is NCCNSc1cccc2cnccc12.
What is the InChIKey of N'-isoquinolin-5-ylsulfanylethane-1,2-diamine?
The InChIKey is PSOGVKJIOJPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c12-5-7-14-15-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2.
What are the key properties of N'-isoquinolin-5-ylsulfanylethane-1,2-diamine?
N'-isoquinolin-5-ylsulfanylethane-1,2-diamine has a molecular weight of 219.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-isoquinolin-5-ylsulfanylethane-1,2-diamine is sourced from PubChem (CID 171637612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).