6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine

C18H20N2S — CID 79126739

IUPAC6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(NCCC(C)c3ccccc3)sc2c1
InChIInChI=1S/C18H20N2S/c1-13-8-9-16-17(12-13)21-18(20-16)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,19,20)
InChIKeyRGEOYEDCRAIPGT-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.21
Rot. Bonds5

About 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine

6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine (PubChem CID 79126739) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
PubChem CID79126739
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
SMILESCc1ccc2nc(NCCC(C)c3ccccc3)sc2c1
InChIInChI=1S/C18H20N2S/c1-13-8-9-16-17(12-13)21-18(20-16)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,19,20)
InChIKeyRGEOYEDCRAIPGT-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-N-(1-phenylethyl)-1,3-benzothiazol-2-amine
CID 78908879
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79142175
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
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
6-methyl-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142263
N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
CID 79142843
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
6-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79142765

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine (CID 79126739) is 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine is Cc1ccc2nc(NCCC(C)c3ccccc3)sc2c1.
What is the InChIKey of 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine?
The InChIKey is RGEOYEDCRAIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-8-9-16-17(12-13)21-18(20-16)19-11-10-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine?
6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine has a molecular weight of 296.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79126739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).