N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine

C18H20N2S — CID 2826645

IUPACN-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1Nc1nc2c(C)cc(C)c(C)c2s1
InChIInChI=1S/C18H20N2S/c1-10-7-6-8-11(2)15(10)19-18-20-16-13(4)9-12(3)14(5)17(16)21-18/h6-9H,1-5H3,(H,19,20)
InChIKeyJMRNICSETVTZBE-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.58
Rot. Bonds2

About N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine

N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine (PubChem CID 2826645) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine
PubChem CID2826645
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1Nc1nc2c(C)cc(C)c(C)c2s1
InChIInChI=1S/C18H20N2S/c1-10-7-6-8-11(2)15(10)19-18-20-16-13(4)9-12(3)14(5)17(16)21-18/h6-9H,1-5H3,(H,19,20)
InChIKeyJMRNICSETVTZBE-UHFFFAOYSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine (CID 2826645) is N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine is Cc1cccc(C)c1Nc1nc2c(C)cc(C)c(C)c2s1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine?
The InChIKey is JMRNICSETVTZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-10-7-6-8-11(2)15(10)19-18-20-16-13(4)9-12(3)14(5)17(16)21-18/h6-9H,1-5H3,(H,19,20).
What are the key properties of N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine?
N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine has a molecular weight of 296.44 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2826645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).