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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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).