3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile

C15H12N4S — CID 43450566

IUPAC3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
SMILESCc1nc2cc(Nc3cccc(C#N)c3)c(N)cc2s1
InChIInChI=1S/C15H12N4S/c1-9-18-14-7-13(12(17)6-15(14)20-9)19-11-4-2-3-10(5-11)8-16/h2-7,19H,17H2,1H3
InChIKeyZHVZGRJDTSWGCW-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.80
Rot. Bonds2

About 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile

3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile (PubChem CID 43450566) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
PubChem CID43450566
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
SMILESCc1nc2cc(Nc3cccc(C#N)c3)c(N)cc2s1
InChIInChI=1S/C15H12N4S/c1-9-18-14-7-13(12(17)6-15(14)20-9)19-11-4-2-3-10(5-11)8-16/h2-7,19H,17H2,1H3
InChIKeyZHVZGRJDTSWGCW-UHFFFAOYSA-N
XLogP3.80
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile (CID 43450566) is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile is Cc1nc2cc(Nc3cccc(C#N)c3)c(N)cc2s1.
What is the InChIKey of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile?
The InChIKey is ZHVZGRJDTSWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-9-18-14-7-13(12(17)6-15(14)20-9)19-11-4-2-3-10(5-11)8-16/h2-7,19H,17H2,1H3.
What are the key properties of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile?
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 43450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).