2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole

C12H12BrN3S — CID 64622242

IUPAC2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole
SMILESCC1Cc2ccccc2N(c2nnc(Br)s2)C1
InChIInChI=1S/C12H12BrN3S/c1-8-6-9-4-2-3-5-10(9)16(7-8)12-15-14-11(13)17-12/h2-5,8H,6-7H2,1H3
InChIKeyAUHGJZZTACWWQX-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.63
Rot. Bonds1

About 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole

2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole (PubChem CID 64622242) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole
PubChem CID64622242
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole
SMILESCC1Cc2ccccc2N(c2nnc(Br)s2)C1
InChIInChI=1S/C12H12BrN3S/c1-8-6-9-4-2-3-5-10(9)16(7-8)12-15-14-11(13)17-12/h2-5,8H,6-7H2,1H3
InChIKeyAUHGJZZTACWWQX-UHFFFAOYSA-N
XLogP3.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole (CID 64622242) is 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole is CC1Cc2ccccc2N(c2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole?
The InChIKey is AUHGJZZTACWWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-8-6-9-4-2-3-5-10(9)16(7-8)12-15-14-11(13)17-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole has a molecular weight of 310.22 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 64622242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).