3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile

C11H9BrN4S2 — CID 82799677

IUPAC3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile
SMILESCN(C)c1nnc(Sc2ccc(C#N)cc2Br)s1
InChIInChI=1S/C11H9BrN4S2/c1-16(2)10-14-15-11(18-10)17-9-4-3-7(6-13)5-8(9)12/h3-5H,1-2H3
InChIKeyLOIYMCBNJFWHKD-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.39
Rot. Bonds3

About 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile

3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile (PubChem CID 82799677) has the molecular formula C11H9BrN4S2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile
PubChem CID82799677
Molecular FormulaC11H9BrN4S2
Molecular Weight341.26 g/mol
Exact Mass339.95
IUPAC Name3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile
SMILESCN(C)c1nnc(Sc2ccc(C#N)cc2Br)s1
InChIInChI=1S/C11H9BrN4S2/c1-16(2)10-14-15-11(18-10)17-9-4-3-7(6-13)5-8(9)12/h3-5H,1-2H3
InChIKeyLOIYMCBNJFWHKD-UHFFFAOYSA-N
XLogP3.39
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82969162
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1H-indole-2,3-dione
CID 79343675
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
CID 63739230
5-(4-aminophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737803
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
3-amino-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
CID 63737454
5-[2-(aminomethyl)-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738353
5-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55243373
[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorophenyl]methanol
CID 63814008

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile?
The IUPAC name of 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile (CID 82799677) is 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile?
The canonical SMILES for 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile is CN(C)c1nnc(Sc2ccc(C#N)cc2Br)s1.
What is the InChIKey of 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile?
The InChIKey is LOIYMCBNJFWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S2/c1-16(2)10-14-15-11(18-10)17-9-4-3-7(6-13)5-8(9)12/h3-5H,1-2H3.
What are the key properties of 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile?
3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile has a molecular weight of 341.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile is sourced from PubChem (CID 82799677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).