4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile

C16H13N3S — CID 79142596

IUPAC4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
SMILESCc1ccc2nc(NCc3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C16H13N3S/c1-11-2-7-14-15(8-11)20-16(19-14)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,19)
InChIKeyCBKSTPQBECRARS-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.09
Rot. Bonds3

About 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile

4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile (PubChem CID 79142596) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
PubChem CID79142596
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
SMILESCc1ccc2nc(NCc3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C16H13N3S/c1-11-2-7-14-15(8-11)20-16(19-14)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,19)
InChIKeyCBKSTPQBECRARS-UHFFFAOYSA-N
XLogP4.09
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
N-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142176
4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 62268603
6-ethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 108775753
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
6-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906848
N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile (CID 79142596) is 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile is Cc1ccc2nc(NCc3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is CBKSTPQBECRARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-2-7-14-15(8-11)20-16(19-14)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,19).
What are the key properties of 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79142596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).