2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile

C11H9N3S — CID 143554150

IUPAC2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N)nc1C1=CC=CC=CC1
InChIInChI=1S/C11H9N3S/c12-7-9-10(14-11(13)15-9)8-5-3-1-2-4-6-8/h1-5H,6H2,(H2,13,14)
InChIKeyDTVFWERCEYDAIH-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.50
Rot. Bonds1

About 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile

2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile (PubChem CID 143554150) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile
PubChem CID143554150
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N)nc1C1=CC=CC=CC1
InChIInChI=1S/C11H9N3S/c12-7-9-10(14-11(13)15-9)8-5-3-1-2-4-6-8/h1-5H,6H2,(H2,13,14)
InChIKeyDTVFWERCEYDAIH-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile (CID 143554150) is 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile is N#Cc1sc(N)nc1C1=CC=CC=CC1.
What is the InChIKey of 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile?
The InChIKey is DTVFWERCEYDAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-7-9-10(14-11(13)15-9)8-5-3-1-2-4-6-8/h1-5H,6H2,(H2,13,14).
What are the key properties of 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile?
2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 143554150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).