[(E)-3-oxobut-1-enyl] carbamimidothioate

C5H8N2OS — CID 12948459

IUPAC[(E)-3-oxobut-1-enyl] carbamimidothioate
SMILES[H]/N=C(\N)S/C=C/C(C)=O
InChIInChI=1S/C5H8N2OS/c1-4(8)2-3-9-5(6)7/h2-3H,1H3,(H3,6,7)/b3-2+
InChIKeyZRMLNPOEKZQZQH-NSCUHMNNSA-N
MW144.20 g/mol
LogP0.72
Rot. Bonds2

About [(E)-3-oxobut-1-enyl] carbamimidothioate

[(E)-3-oxobut-1-enyl] carbamimidothioate (PubChem CID 12948459) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is [(E)-3-oxobut-1-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(E)-3-oxobut-1-enyl] carbamimidothioate
PubChem CID12948459
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name[(E)-3-oxobut-1-enyl] carbamimidothioate
SMILES[H]/N=C(\N)S/C=C/C(C)=O
InChIInChI=1S/C5H8N2OS/c1-4(8)2-3-9-5(6)7/h2-3H,1H3,(H3,6,7)/b3-2+
InChIKeyZRMLNPOEKZQZQH-NSCUHMNNSA-N
XLogP0.72
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-oxobut-1-enyl] carbamimidothioate 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)-3-oxobut-1-enyl] carbamimidothioate?
The IUPAC name of [(E)-3-oxobut-1-enyl] carbamimidothioate (CID 12948459) is [(E)-3-oxobut-1-enyl] carbamimidothioate.
What is the SMILES notation for [(E)-3-oxobut-1-enyl] carbamimidothioate?
The canonical SMILES for [(E)-3-oxobut-1-enyl] carbamimidothioate is [H]/N=C(\N)S/C=C/C(C)=O.
What is the InChIKey of [(E)-3-oxobut-1-enyl] carbamimidothioate?
The InChIKey is ZRMLNPOEKZQZQH-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-4(8)2-3-9-5(6)7/h2-3H,1H3,(H3,6,7)/b3-2+.
What are the key properties of [(E)-3-oxobut-1-enyl] carbamimidothioate?
[(E)-3-oxobut-1-enyl] carbamimidothioate has a molecular weight of 144.20 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobut-1-enyl] carbamimidothioate is sourced from PubChem (CID 12948459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).