(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide

C8H9N3O2S — CID 6366799

IUPAC(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide
SMILESCNC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C8H9N3O2S/c1-9-6(12)2-3-7(13)11-8-10-4-5-14-8/h2-5H,1H3,(H,9,12)(H,10,11,13)/b3-2+
InChIKeyBWIPMSSTWSSGMY-NSCUHMNNSA-N
MW211.25 g/mol
LogP0.38
Rot. Bonds3

About (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide

(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide (PubChem CID 6366799) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide
PubChem CID6366799
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide
SMILESCNC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C8H9N3O2S/c1-9-6(12)2-3-7(13)11-8-10-4-5-14-8/h2-5H,1H3,(H,9,12)(H,10,11,13)/b3-2+
InChIKeyBWIPMSSTWSSGMY-NSCUHMNNSA-N
XLogP0.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The IUPAC name of (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide (CID 6366799) is (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide.
What is the SMILES notation for (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The canonical SMILES for (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide is CNC(=O)/C=C/C(=O)Nc1nccs1.
What is the InChIKey of (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide?
The InChIKey is BWIPMSSTWSSGMY-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-9-6(12)2-3-7(13)11-8-10-4-5-14-8/h2-5H,1H3,(H,9,12)(H,10,11,13)/b3-2+.
What are the key properties of (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide?
(E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide has a molecular weight of 211.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N'-(1,3-thiazol-2-yl)but-2-enediamide is sourced from PubChem (CID 6366799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).