6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine

C12H10N2S — CID 168973866

IUPAC6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C#CC3CC3)cc2s1
InChIInChI=1S/C12H10N2S/c13-12-14-10-6-5-9(7-11(10)15-12)4-3-8-1-2-8/h5-8H,1-2H2,(H2,13,14)
InChIKeyCFRKHOBXPSCEMC-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.64
Rot. Bonds

About 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine

6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine (PubChem CID 168973866) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine
PubChem CID168973866
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C#CC3CC3)cc2s1
InChIInChI=1S/C12H10N2S/c13-12-14-10-6-5-9(7-11(10)15-12)4-3-8-1-2-8/h5-8H,1-2H2,(H2,13,14)
InChIKeyCFRKHOBXPSCEMC-UHFFFAOYSA-N
XLogP2.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine (CID 168973866) is 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine is Nc1nc2ccc(C#CC3CC3)cc2s1.
What is the InChIKey of 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine?
The InChIKey is CFRKHOBXPSCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c13-12-14-10-6-5-9(7-11(10)15-12)4-3-8-1-2-8/h5-8H,1-2H2,(H2,13,14).
What are the key properties of 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine?
6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine has a molecular weight of 214.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylethynyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 168973866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).