2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C12H14N4S — CID 114524501

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1nnc(N2CCc3cccc(N)c3C2)s1
InChIInChI=1S/C12H14N4S/c1-8-14-15-12(17-8)16-6-5-9-3-2-4-11(13)10(9)7-16/h2-4H,5-7,13H2,1H3
InChIKeyLOVFLRRMDMIBMR-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.99
Rot. Bonds1

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524501) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524501
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1nnc(N2CCc3cccc(N)c3C2)s1
InChIInChI=1S/C12H14N4S/c1-8-14-15-12(17-8)16-6-5-9-3-2-4-11(13)10(9)7-16/h2-4H,5-7,13H2,1H3
InChIKeyLOVFLRRMDMIBMR-UHFFFAOYSA-N
XLogP1.99
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
CID 167918520
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
CID 122145243
2-(5-methoxy-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 106504531
2-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524399
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524381
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
CID 114524492
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
2-(6-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524429
2-thieno[3,2-d]pyrimidin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524521
2-quinolin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524293

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524501) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is Cc1nnc(N2CCc3cccc(N)c3C2)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is LOVFLRRMDMIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-14-15-12(17-8)16-6-5-9-3-2-4-11(13)10(9)7-16/h2-4H,5-7,13H2,1H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 246.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).