6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine

C16H13ClN2S — CID 106948852

IUPAC6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine
SMILESNc1c(SCc2ccc(Cl)cc2)ccc2cnccc12
InChIInChI=1S/C16H13ClN2S/c17-13-4-1-11(2-5-13)10-20-15-6-3-12-9-19-8-7-14(12)16(15)18/h1-9H,10,18H2
InChIKeyXHXONTNXHAUVDP-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.76
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine

6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine (PubChem CID 106948852) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine
PubChem CID106948852
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine
SMILESNc1c(SCc2ccc(Cl)cc2)ccc2cnccc12
InChIInChI=1S/C16H13ClN2S/c17-13-4-1-11(2-5-13)10-20-15-6-3-12-9-19-8-7-14(12)16(15)18/h1-9H,10,18H2
InChIKeyXHXONTNXHAUVDP-UHFFFAOYSA-N
XLogP4.76
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-propylsulfanylisoquinolin-5-amine
CID 106948782
3-(5-aminoisoquinolin-6-yl)sulfanylpropan-1-ol
CID 106948839
6-(3,4-dichlorophenyl)sulfanylisoquinolin-5-amine
CID 106948836
4-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-3-amine
CID 43300028
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
6-(2,4-dichlorophenoxy)isoquinolin-5-amine
CID 106948588
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191
[2-(4-chlorophenyl)-1-isoquinolin-5-ylethyl]hydrazine
CID 105197733
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
3,8-phenanthroline
CID 13064691

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine (CID 106948852) is 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine is Nc1c(SCc2ccc(Cl)cc2)ccc2cnccc12.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine?
The InChIKey is XHXONTNXHAUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-4-1-11(2-5-13)10-20-15-6-3-12-9-19-8-7-14(12)16(15)18/h1-9H,10,18H2.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine?
6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine has a molecular weight of 300.81 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine is sourced from PubChem (CID 106948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).