1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine

C12H13ClN2S — CID 133391738

IUPAC1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
SMILESCSCCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H13ClN2S/c1-16-7-6-14-11-8-9-4-2-3-5-10(9)12(13)15-11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyIRABVXIOIRJIAE-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.66
Rot. Bonds4

About 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine

1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine (PubChem CID 133391738) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine.

Molecular Properties

Compound Name1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
PubChem CID133391738
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
SMILESCSCCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H13ClN2S/c1-16-7-6-14-11-8-9-4-2-3-5-10(9)12(13)15-11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyIRABVXIOIRJIAE-UHFFFAOYSA-N
XLogP3.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
CID 133381320
[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol
CID 133455351
1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
CID 133323288
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387627
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 60505668
2-N-methyl-6-N-(2-methylsulfanylethyl)pyridine-2,6-diamine
CID 80839882
1-chloro-3-propylisoquinoline
CID 119093749
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
6-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
CID 112726070
6-methoxy-N-(2-methylsulfanylethyl)pyridin-2-amine
CID 63965022
2-N,6-dimethyl-4-N-(2-methylsulfanylethyl)pyrimidine-2,4-diamine
CID 80839141

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine?
The IUPAC name of 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine (CID 133391738) is 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine.
What is the SMILES notation for 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine?
The canonical SMILES for 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine is CSCCNc1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine?
The InChIKey is IRABVXIOIRJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-16-7-6-14-11-8-9-4-2-3-5-10(9)12(13)15-11/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine?
1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine has a molecular weight of 252.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine is sourced from PubChem (CID 133391738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).