N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C15H22BrN3S — CID 43306522

IUPACN-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc2cc(Br)ccc2s1)C(C)C
InChIInChI=1S/C15H22BrN3S/c1-10(2)19(11(3)4)8-7-17-15-18-13-9-12(16)5-6-14(13)20-15/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)
InChIKeyXJIQYRZDRRQKIZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.59
Rot. Bonds6

About N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 43306522) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID43306522
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC NameN-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc2cc(Br)ccc2s1)C(C)C
InChIInChI=1S/C15H22BrN3S/c1-10(2)19(11(3)4)8-7-17-15-18-13-9-12(16)5-6-14(13)20-15/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)
InChIKeyXJIQYRZDRRQKIZ-UHFFFAOYSA-N
XLogP4.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 43306522) is N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc2cc(Br)ccc2s1)C(C)C.
What is the InChIKey of N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is XJIQYRZDRRQKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-10(2)19(11(3)4)8-7-17-15-18-13-9-12(16)5-6-14(13)20-15/h5-6,9-11H,7-8H2,1-4H3,(H,17,18).
What are the key properties of N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 356.33 g/mol, XLogP of 4.59, 6 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',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 43306522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).