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

C14H16N4S — CID 65271687

IUPAC4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)c1nsc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4S/c1-14(2,3)12-17-13(19-18-12)16-9-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,17,18)
InChIKeyOCEBVEOZTFGTCN-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.32
Rot. Bonds3

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

4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile (PubChem CID 65271687) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
PubChem CID65271687
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)c1nsc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4S/c1-14(2,3)12-17-13(19-18-12)16-9-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,17,18)
InChIKeyOCEBVEOZTFGTCN-UHFFFAOYSA-N
XLogP3.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
3-tert-butyl-N-(pyridin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65271142
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
3-tert-butyl-N-(1H-pyrazol-5-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65276376
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 62268603
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 79142596
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 114700767
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 119123789
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
CID 103911853

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile (CID 65271687) is 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile is CC(C)(C)c1nsc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The InChIKey is OCEBVEOZTFGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-14(2,3)12-17-13(19-18-12)16-9-11-6-4-10(8-15)5-7-11/h4-7H,9H2,1-3H3,(H,16,17,18).
What are the key properties of 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile has a molecular weight of 272.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 65271687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).