3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile

C9H8N4S — CID 23734731

IUPAC3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESCC(N)=C(C#N)c1csc(CC#N)n1
InChIInChI=1S/C9H8N4S/c1-6(12)7(4-11)8-5-14-9(13-8)2-3-10/h5H,2,12H2,1H3
InChIKeyZOIJTMWRLARNCS-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.42
Rot. Bonds2

About 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile

3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile (PubChem CID 23734731) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile
PubChem CID23734731
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESCC(N)=C(C#N)c1csc(CC#N)n1
InChIInChI=1S/C9H8N4S/c1-6(12)7(4-11)8-5-14-9(13-8)2-3-10/h5H,2,12H2,1H3
InChIKeyZOIJTMWRLARNCS-UHFFFAOYSA-N
XLogP1.42
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile (CID 23734731) is 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile is CC(N)=C(C#N)c1csc(CC#N)n1.
What is the InChIKey of 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The InChIKey is ZOIJTMWRLARNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c1-6(12)7(4-11)8-5-14-9(13-8)2-3-10/h5H,2,12H2,1H3.
What are the key properties of 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile?
3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile has a molecular weight of 204.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(cyanomethyl)-1,3-thiazol-4-yl]but-2-enenitrile is sourced from PubChem (CID 23734731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).