2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole

C12H12ClN3S — CID 122145243

IUPAC2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCc3cc(Cl)ccc3C2)s1
InChIInChI=1S/C12H12ClN3S/c1-8-14-15-12(17-8)16-5-4-9-6-11(13)3-2-10(9)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyPWSDUCDWXMNRHI-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.06
Rot. Bonds1

About 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole

2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 122145243) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID122145243
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCc3cc(Cl)ccc3C2)s1
InChIInChI=1S/C12H12ClN3S/c1-8-14-15-12(17-8)16-5-4-9-6-11(13)3-2-10(9)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyPWSDUCDWXMNRHI-UHFFFAOYSA-N
XLogP3.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole (CID 122145243) is 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCc3cc(Cl)ccc3C2)s1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is PWSDUCDWXMNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8-14-15-12(17-8)16-5-4-9-6-11(13)3-2-10(9)7-16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 265.77 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 122145243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).