N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide

C11H10BrCl2N3S — CID 174165578

IUPACN'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide
SMILESCCC(Cl)(Cl)C(N)=Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H10BrCl2N3S/c1-2-11(13,14)9(15)17-10-16-7-4-3-6(12)5-8(7)18-10/h3-5H,2H2,1H3,(H2,15,16,17)
InChIKeyNXCOKIRPJMRGLY-UHFFFAOYSA-N
MW367.10 g/mol
LogP4.63
Rot. Bonds3

About N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide

N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide (PubChem CID 174165578) has the molecular formula C11H10BrCl2N3S and a molecular weight of 367.10 g/mol. Its IUPAC name is N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide.

Molecular Properties

Compound NameN'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide
PubChem CID174165578
Molecular FormulaC11H10BrCl2N3S
Molecular Weight367.10 g/mol
Exact Mass364.92
IUPAC NameN'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide
SMILESCCC(Cl)(Cl)C(N)=Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H10BrCl2N3S/c1-2-11(13,14)9(15)17-10-16-7-4-3-6(12)5-8(7)18-10/h3-5H,2H2,1H3,(H2,15,16,17)
InChIKeyNXCOKIRPJMRGLY-UHFFFAOYSA-N
XLogP4.63
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide
CID 174165572
2-(6-amino-1,3-benzothiazol-2-yl)guanidine
CID 130005649
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
CID 155144400
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine
CID 79534202
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552436
3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81073032
6-bromo-2-(1-propylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552437
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670

Frequently Asked Questions

What is the IUPAC name of N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide?
The IUPAC name of N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide (CID 174165578) is N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide.
What is the SMILES notation for N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide?
The canonical SMILES for N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide is CCC(Cl)(Cl)C(N)=Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide?
The InChIKey is NXCOKIRPJMRGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3S/c1-2-11(13,14)9(15)17-10-16-7-4-3-6(12)5-8(7)18-10/h3-5H,2H2,1H3,(H2,15,16,17).
What are the key properties of N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide?
N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide has a molecular weight of 367.10 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide is sourced from PubChem (CID 174165578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).