N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H15F3N2S2 — CID 63958665

IUPACN-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCSCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2S2/c1-8(7-19-2)6-17-12-18-10-5-9(13(14,15)16)3-4-11(10)20-12/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyGASLXXPXISXBRC-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.73
Rot. Bonds5

About N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 63958665) has the molecular formula C13H15F3N2S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID63958665
Molecular FormulaC13H15F3N2S2
Molecular Weight320.41 g/mol
Exact Mass320.06
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCSCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C13H15F3N2S2/c1-8(7-19-2)6-17-12-18-10-5-9(13(14,15)16)3-4-11(10)20-12/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyGASLXXPXISXBRC-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
5-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 63958238
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64596986
1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
CID 133342940
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
6-methyl-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142263
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
6-ethoxy-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79518600
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
N-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 174918233

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 63958665) is N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CSCC(C)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is GASLXXPXISXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S2/c1-8(7-19-2)6-17-12-18-10-5-9(13(14,15)16)3-4-11(10)20-12/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 320.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 63958665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).