N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine

C13H19N3S — CID 45496447

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc2nc(NCCN(C)C)sc2cc1C
InChIInChI=1S/C13H19N3S/c1-9-7-11-12(8-10(9)2)17-13(15-11)14-5-6-16(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyXDGXQOPLCZXTTH-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.89
Rot. Bonds4

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 45496447) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID45496447
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc2nc(NCCN(C)C)sc2cc1C
InChIInChI=1S/C13H19N3S/c1-9-7-11-12(8-10(9)2)17-13(15-11)14-5-6-16(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyXDGXQOPLCZXTTH-UHFFFAOYSA-N
XLogP2.89
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine (CID 45496447) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine is Cc1cc2nc(NCCN(C)C)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is XDGXQOPLCZXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9-7-11-12(8-10(9)2)17-13(15-11)14-5-6-16(3)4/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 249.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 45496447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).