N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine

C12H16N2S2 — CID 53211541

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-9(2)13-7-8-15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNEUKUYCZYQNJNJ-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.39
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine

N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine (PubChem CID 53211541) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
PubChem CID53211541
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-9(2)13-7-8-15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNEUKUYCZYQNJNJ-UHFFFAOYSA-N
XLogP3.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
CID 62578547
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
CID 141352310
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine (CID 53211541) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine is CC(C)NCCSc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine?
The InChIKey is NEUKUYCZYQNJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-9(2)13-7-8-15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine has a molecular weight of 252.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 53211541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).