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

C10H7BrN4S — CID 64622238

IUPAC3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1nnc(Br)s1
InChIInChI=1S/C10H7BrN4S/c1-15(10-14-13-9(11)16-10)8-4-2-3-7(5-8)6-12/h2-5H,1H3
InChIKeyRMEVRHOTBLJIMZ-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.94
Rot. Bonds2

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

3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile (PubChem CID 64622238) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile
PubChem CID64622238
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1nnc(Br)s1
InChIInChI=1S/C10H7BrN4S/c1-15(10-14-13-9(11)16-10)8-4-2-3-7(5-8)6-12/h2-5H,1H3
InChIKeyRMEVRHOTBLJIMZ-UHFFFAOYSA-N
XLogP2.94
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]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

3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
CID 62982617
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424373
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
5-bromo-N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407994
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[bis(trimethylsilyl)amino]benzonitrile
CID 66602819
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102715859
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile (CID 64622238) is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile is CN(c1cccc(C#N)c1)c1nnc(Br)s1.
What is the InChIKey of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile?
The InChIKey is RMEVRHOTBLJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-15(10-14-13-9(11)16-10)8-4-2-3-7(5-8)6-12/h2-5H,1H3.
What are the key properties of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile?
3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile has a molecular weight of 295.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 64622238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).