3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile

C16H14N4S — CID 63231223

IUPAC3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2ccc(N)cc2s1
InChIInChI=1S/C16H14N4S/c1-20(10-12-4-2-3-11(7-12)9-17)16-19-14-6-5-13(18)8-15(14)21-16/h2-8H,10,18H2,1H3
InChIKeyWAWMUIWWCILNCS-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.39
Rot. Bonds3

About 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile

3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile (PubChem CID 63231223) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
PubChem CID63231223
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2ccc(N)cc2s1
InChIInChI=1S/C16H14N4S/c1-20(10-12-4-2-3-11(7-12)9-17)16-19-14-6-5-13(18)8-15(14)21-16/h2-8H,10,18H2,1H3
InChIKeyWAWMUIWWCILNCS-UHFFFAOYSA-N
XLogP3.39
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231007
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
CID 55176316
2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231406
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
CID 63231234
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
N-[(3-methoxyphenyl)methyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56553545
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile (CID 63231223) is 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1nc2ccc(N)cc2s1.
What is the InChIKey of 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile?
The InChIKey is WAWMUIWWCILNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-20(10-12-4-2-3-11(7-12)9-17)16-19-14-6-5-13(18)8-15(14)21-16/h2-8H,10,18H2,1H3.
What are the key properties of 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile?
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 63231223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).