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

C10H7BrN4S — CID 102817475

IUPAC3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
SMILESCc1nsc(Nc2cc(Br)cc(C#N)c2)n1
InChIInChI=1S/C10H7BrN4S/c1-6-13-10(16-15-6)14-9-3-7(5-12)2-8(11)4-9/h2-4H,1H3,(H,13,14,15)
InChIKeyBNJLYOGBCRBUAG-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.22
Rot. Bonds2

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

3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile (PubChem CID 102817475) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
PubChem CID102817475
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
SMILESCc1nsc(Nc2cc(Br)cc(C#N)c2)n1
InChIInChI=1S/C10H7BrN4S/c1-6-13-10(16-15-6)14-9-3-7(5-12)2-8(11)4-9/h2-4H,1H3,(H,13,14,15)
InChIKeyBNJLYOGBCRBUAG-UHFFFAOYSA-N
XLogP3.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 157013293
3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
CID 102815155
2-bromo-6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 114881431
3-methyl-N-(4-methylphenyl)-1,2,4-thiadiazol-5-amine
CID 130007374
3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 102816384
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
CID 102817083
3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
CID 102816657
2-(3-bromo-5-methoxyanilino)-6-methylpyridine-4-carbonitrile
CID 114766532
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 114892111

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile (CID 102817475) is 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile is Cc1nsc(Nc2cc(Br)cc(C#N)c2)n1.
What is the InChIKey of 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile?
The InChIKey is BNJLYOGBCRBUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-6-13-10(16-15-6)14-9-3-7(5-12)2-8(11)4-9/h2-4H,1H3,(H,13,14,15).
What are the key properties of 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile?
3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile has a molecular weight of 295.17 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 102817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).