N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine

C12H17N3OS — CID 82191696

IUPACN'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCOc1ccc2nc(NCCCN)sc2c1
InChIInChI=1S/C12H17N3OS/c1-2-16-9-4-5-10-11(8-9)17-12(15-10)14-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyBBIFZTDDPQRBDU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.46
Rot. Bonds6

About N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine

N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 82191696) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID82191696
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCOc1ccc2nc(NCCCN)sc2c1
InChIInChI=1S/C12H17N3OS/c1-2-16-9-4-5-10-11(8-9)17-12(15-10)14-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyBBIFZTDDPQRBDU-UHFFFAOYSA-N
XLogP2.46
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-ethoxy-N-(2-pyridin-3-ylethyl)-1,3-benzothiazol-2-amine
CID 79516074
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906844
1-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 79518142
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
6-ethoxy-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79518600
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79518268
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749
6-ethoxy-N-(1,3-thiazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 115924915

Frequently Asked Questions

What is the IUPAC name of N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 82191696) is N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine is CCOc1ccc2nc(NCCCN)sc2c1.
What is the InChIKey of N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is BBIFZTDDPQRBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-16-9-4-5-10-11(8-9)17-12(15-10)14-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3,(H,14,15).
What are the key properties of N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine?
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 251.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 82191696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).