N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

C13H16BrN3S — CID 79528606

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2ccc(Br)cc2s1)C1CC1
InChIInChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-5-2-9(14)8-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyDXUQYAMUHXRSIP-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.56
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 79528606) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID79528606
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2ccc(Br)cc2s1)C1CC1
InChIInChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-5-2-9(14)8-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyDXUQYAMUHXRSIP-UHFFFAOYSA-N
XLogP3.56
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
6-bromo-N-[(2-methylcyclohexyl)methyl]-1,3-benzothiazol-2-amine
CID 79527741
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55140262
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828
6-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-benzothiazol-2-amine
CID 114188125
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106049310

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (CID 79528606) is N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNc1nc2ccc(Br)cc2s1)C1CC1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is DXUQYAMUHXRSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-5-2-9(14)8-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine has a molecular weight of 326.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 79528606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).