N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine

C11H13ClN2S — CID 66354694

IUPACN-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
SMILESCC(C)(CCl)Nc1snc2ccccc12
InChIInChI=1S/C11H13ClN2S/c1-11(2,7-12)13-10-8-5-3-4-6-9(8)14-15-10/h3-6,13H,7H2,1-2H3
InChIKeyICSKTWYXIPCLHQ-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.73
Rot. Bonds3

About N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine

N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine (PubChem CID 66354694) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
PubChem CID66354694
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine
SMILESCC(C)(CCl)Nc1snc2ccccc12
InChIInChI=1S/C11H13ClN2S/c1-11(2,7-12)13-10-8-5-3-4-6-9(8)14-15-10/h3-6,13H,7H2,1-2H3
InChIKeyICSKTWYXIPCLHQ-UHFFFAOYSA-N
XLogP3.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine (CID 66354694) is N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine is CC(C)(CCl)Nc1snc2ccccc12.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine?
The InChIKey is ICSKTWYXIPCLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-11(2,7-12)13-10-8-5-3-4-6-9(8)14-15-10/h3-6,13H,7H2,1-2H3.
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine?
N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine has a molecular weight of 240.76 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66354694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).