N-(2-chloroethyl)-2,1-benzothiazol-3-amine

C9H9ClN2S — CID 66354488

IUPACN-(2-chloroethyl)-2,1-benzothiazol-3-amine
SMILESClCCNc1snc2ccccc12
InChIInChI=1S/C9H9ClN2S/c10-5-6-11-9-7-3-1-2-4-8(7)12-13-9/h1-4,11H,5-6H2
InChIKeyBKBPAKVNBUOKPG-UHFFFAOYSA-N
MW212.71 g/mol
LogP2.95
Rot. Bonds3

About N-(2-chloroethyl)-2,1-benzothiazol-3-amine

N-(2-chloroethyl)-2,1-benzothiazol-3-amine (PubChem CID 66354488) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,1-benzothiazol-3-amine
PubChem CID66354488
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC NameN-(2-chloroethyl)-2,1-benzothiazol-3-amine
SMILESClCCNc1snc2ccccc12
InChIInChI=1S/C9H9ClN2S/c10-5-6-11-9-7-3-1-2-4-8(7)12-13-9/h1-4,11H,5-6H2
InChIKeyBKBPAKVNBUOKPG-UHFFFAOYSA-N
XLogP2.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
CID 106306440
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
CID 66354694
N-(2-phenylsulfanylethyl)-2,1-benzothiazol-3-amine
CID 63373114
2-(2,1-benzothiazol-3-ylamino)-N-methylethanesulfonamide
CID 106337620
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718
2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
CID 113362580
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
N-[2-(chloromethyl)phenyl]-2,1-benzothiazol-3-amine
CID 66354910

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(2-chloroethyl)-2,1-benzothiazol-3-amine (CID 66354488) is N-(2-chloroethyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(2-chloroethyl)-2,1-benzothiazol-3-amine is ClCCNc1snc2ccccc12.
What is the InChIKey of N-(2-chloroethyl)-2,1-benzothiazol-3-amine?
The InChIKey is BKBPAKVNBUOKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S/c10-5-6-11-9-7-3-1-2-4-8(7)12-13-9/h1-4,11H,5-6H2.
What are the key properties of N-(2-chloroethyl)-2,1-benzothiazol-3-amine?
N-(2-chloroethyl)-2,1-benzothiazol-3-amine has a molecular weight of 212.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66354488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).