N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

C13H16BrN3S — CID 62979402

IUPACN-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2cc(Br)ccc2s1)C1CC1
InChIInChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-8-9(14)2-5-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyNTKLKXGTXSUCMM-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.56
Rot. Bonds5

About N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 62979402) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID62979402
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2cc(Br)ccc2s1)C1CC1
InChIInChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-8-9(14)2-5-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyNTKLKXGTXSUCMM-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-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55140262
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80585921
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (CID 62979402) is N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNc1nc2cc(Br)ccc2s1)C1CC1.
What is the InChIKey of N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is NTKLKXGTXSUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17(10-3-4-10)7-6-15-13-16-11-8-9(14)2-5-12(11)18-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16).
What are the key properties of N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
N-(5-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-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62979402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).