N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine

C18H20N2S — CID 79127962

IUPACN-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C18H20N2S/c1-12-5-10-15-16(11-12)21-17(20-15)19-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyIJMDTWOMWUJYFR-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.65
Rot. Bonds2

About N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine

N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 79127962) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
PubChem CID79127962
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(Nc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C18H20N2S/c1-12-5-10-15-16(11-12)21-17(20-15)19-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyIJMDTWOMWUJYFR-UHFFFAOYSA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 79126584
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
2-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanamide
CID 79142506
N-(6-chloro-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 87379371
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine (CID 79127962) is N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine is Cc1ccc2nc(Nc3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is IJMDTWOMWUJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-12-5-10-15-16(11-12)21-17(20-15)19-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine?
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 296.44 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79127962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).