2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C15H22N2S — CID 114522069

IUPAC2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC1SCCCC1N1CCc2cccc(N)c2C1
InChIInChI=1S/C15H22N2S/c1-11-15(6-3-9-18-11)17-8-7-12-4-2-5-14(16)13(12)10-17/h2,4-5,11,15H,3,6-10,16H2,1H3
InChIKeyBIUVVUNWMBGPSN-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.91
Rot. Bonds1

About 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522069) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522069
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC1SCCCC1N1CCc2cccc(N)c2C1
InChIInChI=1S/C15H22N2S/c1-11-15(6-3-9-18-11)17-8-7-12-4-2-5-14(16)13(12)10-17/h2,4-5,11,15H,3,6-10,16H2,1H3
InChIKeyBIUVVUNWMBGPSN-UHFFFAOYSA-N
XLogP2.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.91
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

2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
CID 114523980
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522276
2-(2-methylcyclopentyl)-1,3-dihydroisoindol-4-amine
CID 63281550
2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522543
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453
2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522616
2-(6-oxaspiro[4.5]decan-9-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524173
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522069) is 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is CC1SCCCC1N1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is BIUVVUNWMBGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-15(6-3-9-18-11)17-8-7-12-4-2-5-14(16)13(12)10-17/h2,4-5,11,15H,3,6-10,16H2,1H3.
What are the key properties of 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 262.42 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).