4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile

C11H9N3S — CID 16769502

IUPAC4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N)s2)cc1
InChIInChI=1S/C11H9N3S/c12-6-9-3-1-8(2-4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)
InChIKeyNUWMUMONNDCDEZ-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.19
Rot. Bonds2

About 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile

4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 16769502) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID16769502
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N)s2)cc1
InChIInChI=1S/C11H9N3S/c12-6-9-3-1-8(2-4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)
InChIKeyNUWMUMONNDCDEZ-UHFFFAOYSA-N
XLogP2.19
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile (CID 16769502) is 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile is N#Cc1ccc(Cc2cnc(N)s2)cc1.
What is the InChIKey of 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is NUWMUMONNDCDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-6-9-3-1-8(2-4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14).
What are the key properties of 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile?
4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 16769502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).