2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile

C11H9N5S — CID 63231234

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc2ccc(N)cc2s1
InChIInChI=1S/C11H9N5S/c12-3-5-16(6-4-13)11-15-9-2-1-8(14)7-10(9)17-11/h1-2,7H,5-6,14H2
InChIKeyGWOCYABQICTZTA-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.73
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile

2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 63231234) has the molecular formula C11H9N5S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID63231234
Molecular FormulaC11H9N5S
Molecular Weight243.29 g/mol
Exact Mass243.06
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc2ccc(N)cc2s1
InChIInChI=1S/C11H9N5S/c12-3-5-16(6-4-13)11-15-9-2-1-8(14)7-10(9)17-11/h1-2,7H,5-6,14H2
InChIKeyGWOCYABQICTZTA-UHFFFAOYSA-N
XLogP1.73
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1,3-benzothiazole-2,6-diamine
CID 63231299
2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
CID 79478206
2-[(6-aminoquinolin-2-yl)-(cyanomethyl)amino]acetonitrile
CID 43383019
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
CID 3732790
2-N-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772
2-[(6-amino-1,3-benzothiazol-2-yl)-cyclopropylamino]ethanol
CID 63231382
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231059
2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185
2-N-cyclohexyl-2-N-ethyl-1,3-benzothiazole-2,6-diamine
CID 63231075

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile (CID 63231234) is 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is GWOCYABQICTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c12-3-5-16(6-4-13)11-15-9-2-1-8(14)7-10(9)17-11/h1-2,7H,5-6,14H2.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile?
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 243.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 63231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).