2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile

C10H7N5S — CID 12742087

IUPAC2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1ncc(C(C#N)=C(C#N)C#N)s1
InChIInChI=1S/C10H7N5S/c1-15(2)10-14-6-9(16-10)8(5-13)7(3-11)4-12/h6H,1-2H3
InChIKeyFNSNFKDYULOZFM-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.53
Rot. Bonds2

About 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile

2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 12742087) has the molecular formula C10H7N5S and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
PubChem CID12742087
Molecular FormulaC10H7N5S
Molecular Weight229.27 g/mol
Exact Mass229.04
IUPAC Name2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
SMILESCN(C)c1ncc(C(C#N)=C(C#N)C#N)s1
InChIInChI=1S/C10H7N5S/c1-15(2)10-14-6-9(16-10)8(5-13)7(3-11)4-12/h6H,1-2H3
InChIKeyFNSNFKDYULOZFM-UHFFFAOYSA-N
XLogP1.53
TPSA87.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile (CID 12742087) is 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile is CN(C)c1ncc(C(C#N)=C(C#N)C#N)s1.
What is the InChIKey of 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is FNSNFKDYULOZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5S/c1-15(2)10-14-6-9(16-10)8(5-13)7(3-11)4-12/h6H,1-2H3.
What are the key properties of 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 229.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 12742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).