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

C12H12N4S — CID 64983150

IUPAC3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
SMILESCc1nnc(N(C)Cc2cccc(C#N)c2)s1
InChIInChI=1S/C12H12N4S/c1-9-14-15-12(17-9)16(2)8-11-5-3-4-10(6-11)7-13/h3-6H,8H2,1-2H3
InChIKeyULLUJNNVFXJHCD-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.35
Rot. Bonds3

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

3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile (PubChem CID 64983150) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
PubChem CID64983150
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
SMILESCc1nnc(N(C)Cc2cccc(C#N)c2)s1
InChIInChI=1S/C12H12N4S/c1-9-14-15-12(17-9)16(2)8-11-5-3-4-10(6-11)7-13/h3-6H,8H2,1-2H3
InChIKeyULLUJNNVFXJHCD-UHFFFAOYSA-N
XLogP2.35
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 58663770
N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide
CID 77059764
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 63728710
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
CID 62980819
3-[[methyl-[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 80823780

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile (CID 64983150) is 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile is Cc1nnc(N(C)Cc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is ULLUJNNVFXJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-9-14-15-12(17-9)16(2)8-11-5-3-4-10(6-11)7-13/h3-6H,8H2,1-2H3.
What are the key properties of 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile?
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 64983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).