1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile

C11H9N3S — CID 116994151

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C11H9N3S/c12-6-11(3-4-11)7-1-2-8-9(5-7)15-10(13)14-8/h1-2,5H,3-4H2,(H2,13,14)
InChIKeyXHFJCIXEJCJQCF-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.43
Rot. Bonds1

About 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile

1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile (PubChem CID 116994151) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile
PubChem CID116994151
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C11H9N3S/c12-6-11(3-4-11)7-1-2-8-9(5-7)15-10(13)14-8/h1-2,5H,3-4H2,(H2,13,14)
InChIKeyXHFJCIXEJCJQCF-UHFFFAOYSA-N
XLogP2.43
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile (CID 116994151) is 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile is N#CC1(c2ccc3nc(N)sc3c2)CC1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile?
The InChIKey is XHFJCIXEJCJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-6-11(3-4-11)7-1-2-8-9(5-7)15-10(13)14-8/h1-2,5H,3-4H2,(H2,13,14).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile?
1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).