N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine

C12H17N3O2S — CID 60870048

IUPACN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCN)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H17N3O2S/c1-2-15(9-5-8-13)12-10-6-3-4-7-11(10)18(16,17)14-12/h3-4,6-7H,2,5,8-9,13H2,1H3
InChIKeyVEQOVJNGDIUFID-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.81
Rot. Bonds4

About N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine

N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine (PubChem CID 60870048) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine
PubChem CID60870048
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCN)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H17N3O2S/c1-2-15(9-5-8-13)12-10-6-3-4-7-11(10)18(16,17)14-12/h3-4,6-7H,2,5,8-9,13H2,1H3
InChIKeyVEQOVJNGDIUFID-UHFFFAOYSA-N
XLogP0.81
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine?
The IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine (CID 60870048) is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine?
The canonical SMILES for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine is CCN(CCCN)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine?
The InChIKey is VEQOVJNGDIUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-15(9-5-8-13)12-10-6-3-4-7-11(10)18(16,17)14-12/h3-4,6-7H,2,5,8-9,13H2,1H3.
What are the key properties of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine?
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine has a molecular weight of 267.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 60870048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).