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

C10H6BrN3S2 — CID 114905045

IUPAC4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile
SMILESCc1nsc(Sc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C10H6BrN3S2/c1-6-13-10(16-14-6)15-9-4-8(11)3-2-7(9)5-12/h2-4H,1H3
InChIKeyGENZFKZKPHQLON-UHFFFAOYSA-N
MW312.22 g/mol
LogP3.63
Rot. Bonds2

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

4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile (PubChem CID 114905045) has the molecular formula C10H6BrN3S2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile
PubChem CID114905045
Molecular FormulaC10H6BrN3S2
Molecular Weight312.22 g/mol
Exact Mass310.92
IUPAC Name4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile
SMILESCc1nsc(Sc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C10H6BrN3S2/c1-6-13-10(16-14-6)15-9-4-8(11)3-2-7(9)5-12/h2-4H,1H3
InChIKeyGENZFKZKPHQLON-UHFFFAOYSA-N
XLogP3.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
CID 102924874
5-(2,5-difluorophenyl)sulfanyl-3-methyl-1,2,4-thiadiazole
CID 133426349
4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 114906905
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
2-(4-bromophenyl)-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
CID 133425685
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
4-bromo-2-tritylsulfanylbenzonitrile
CID 146289364
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile (CID 114905045) is 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile is Cc1nsc(Sc2cc(Br)ccc2C#N)n1.
What is the InChIKey of 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile?
The InChIKey is GENZFKZKPHQLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3S2/c1-6-13-10(16-14-6)15-9-4-8(11)3-2-7(9)5-12/h2-4H,1H3.
What are the key properties of 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile?
4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile has a molecular weight of 312.22 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 114905045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).