2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine

C16H22N2S3 — CID 115387042

IUPAC2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1nc2ccccc2s1)C1SCCSC1C
InChIInChI=1S/C16H22N2S3/c1-3-17-13(16-11(2)19-8-9-20-16)10-15-18-12-6-4-5-7-14(12)21-15/h4-7,11,13,16-17H,3,8-10H2,1-2H3
InChIKeyOOAYKTWNSJBDCG-UHFFFAOYSA-N
MW338.57 g/mol
LogP4.05
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine

2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115387042) has the molecular formula C16H22N2S3 and a molecular weight of 338.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
PubChem CID115387042
Molecular FormulaC16H22N2S3
Molecular Weight338.57 g/mol
Exact Mass338.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1nc2ccccc2s1)C1SCCSC1C
InChIInChI=1S/C16H22N2S3/c1-3-17-13(16-11(2)19-8-9-20-16)10-15-18-12-6-4-5-7-14(12)21-15/h4-7,11,13,16-17H,3,8-10H2,1-2H3
InChIKeyOOAYKTWNSJBDCG-UHFFFAOYSA-N
XLogP4.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-2-pyridin-2-ylethanamine
CID 115387062
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79826726
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105169791
[2-(1,3-benzothiazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]hydrazine
CID 105325144
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(1-methoxycyclopentyl)ethanamine
CID 104611211
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
2-(1,3-benzothiazol-2-yl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80641097
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
2-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
CID 103402602

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine (CID 115387042) is 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine is CCNC(Cc1nc2ccccc2s1)C1SCCSC1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is OOAYKTWNSJBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S3/c1-3-17-13(16-11(2)19-8-9-20-16)10-15-18-12-6-4-5-7-14(12)21-15/h4-7,11,13,16-17H,3,8-10H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 338.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).