N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine

C15H16N2S3 — CID 62578547

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
SMILESc1csc(CCNCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C15H16N2S3/c1-2-6-14-13(5-1)17-15(20-14)19-11-9-16-8-7-12-4-3-10-18-12/h1-6,10,16H,7-9,11H2
InChIKeyYTKFNHBGDKTKGC-UHFFFAOYSA-N
MW320.51 g/mol
LogP4.28
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine

N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine (PubChem CID 62578547) has the molecular formula C15H16N2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
PubChem CID62578547
Molecular FormulaC15H16N2S3
Molecular Weight320.51 g/mol
Exact Mass320.05
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
SMILESc1csc(CCNCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C15H16N2S3/c1-2-6-14-13(5-1)17-15(20-14)19-11-9-16-8-7-12-4-3-10-18-12/h1-6,10,16H,7-9,11H2
InChIKeyYTKFNHBGDKTKGC-UHFFFAOYSA-N
XLogP4.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 43036232
N-(2-pyrimidin-2-ylsulfanylethyl)-2-thiophen-2-ylethanamine
CID 62578414
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62578108
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-thiophen-2-ylethanamine
CID 62578123
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
CID 62989276
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine (CID 62578547) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine is c1csc(CCNCCSc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine?
The InChIKey is YTKFNHBGDKTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S3/c1-2-6-14-13(5-1)17-15(20-14)19-11-9-16-8-7-12-4-3-10-18-12/h1-6,10,16H,7-9,11H2.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine has a molecular weight of 320.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 62578547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).