N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine

C12H17N3S — CID 47446323

IUPACN-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNc1nc2ccccc2s1
InChIInChI=1S/C12H17N3S/c1-3-15(2)9-8-13-12-14-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyVIVGWHVQMLFJFR-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.66
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine

N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 47446323) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID47446323
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNc1nc2ccccc2s1
InChIInChI=1S/C12H17N3S/c1-3-15(2)9-8-13-12-14-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyVIVGWHVQMLFJFR-UHFFFAOYSA-N
XLogP2.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
2-(1,3-benzothiazol-2-ylamino)ethyl-tert-butylcarbamic acid
CID 87530986
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
1-(1,3-benzothiazol-2-ylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103837758
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine (CID 47446323) is N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is VIVGWHVQMLFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-15(2)9-8-13-12-14-10-6-4-5-7-11(10)16-12/h4-7H,3,8-9H2,1-2H3,(H,13,14).
What are the key properties of N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 235.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 47446323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).