N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

C12H16N2O2S2 — CID 55233662

IUPACN-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCOC(CNc1ccc2nc(SC)sc2c1)OC
InChIInChI=1S/C12H16N2O2S2/c1-15-11(16-2)7-13-8-4-5-9-10(6-8)18-12(14-9)17-3/h4-6,11,13H,7H2,1-3H3
InChIKeyDYNFJPFEWJJSJC-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.05
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 55233662) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID55233662
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameN-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCOC(CNc1ccc2nc(SC)sc2c1)OC
InChIInChI=1S/C12H16N2O2S2/c1-15-11(16-2)7-13-8-4-5-9-10(6-8)18-12(14-9)17-3/h4-6,11,13H,7H2,1-3H3
InChIKeyDYNFJPFEWJJSJC-UHFFFAOYSA-N
XLogP3.05
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 62535066
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682780
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170
N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
CID 103821709
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 55233662) is N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is COC(CNc1ccc2nc(SC)sc2c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is DYNFJPFEWJJSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-15-11(16-2)7-13-8-4-5-9-10(6-8)18-12(14-9)17-3/h4-6,11,13H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 284.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 55233662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).