4-fluorobut-2-enylthiourea

C5H9FN2S — CID 123950067

IUPAC4-fluorobut-2-enylthiourea
SMILESNC(=S)NCC=CCF
InChIInChI=1S/C5H9FN2S/c6-3-1-2-4-8-5(7)9/h1-2H,3-4H2,(H3,7,8,9)
InChIKeyUXUNEMMILTWEBC-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.35
Rot. Bonds3

About 4-fluorobut-2-enylthiourea

4-fluorobut-2-enylthiourea (PubChem CID 123950067) has the molecular formula C5H9FN2S and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-fluorobut-2-enylthiourea.

Molecular Properties

Compound Name4-fluorobut-2-enylthiourea
PubChem CID123950067
Molecular FormulaC5H9FN2S
Molecular Weight148.21 g/mol
Exact Mass148.05
IUPAC Name4-fluorobut-2-enylthiourea
SMILESNC(=S)NCC=CCF
InChIInChI=1S/C5H9FN2S/c6-3-1-2-4-8-5(7)9/h1-2H,3-4H2,(H3,7,8,9)
InChIKeyUXUNEMMILTWEBC-UHFFFAOYSA-N
XLogP0.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-fluorobut-2-enylthiourea 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 4-fluorobut-2-enylthiourea?
The IUPAC name of 4-fluorobut-2-enylthiourea (CID 123950067) is 4-fluorobut-2-enylthiourea.
What is the SMILES notation for 4-fluorobut-2-enylthiourea?
The canonical SMILES for 4-fluorobut-2-enylthiourea is NC(=S)NCC=CCF.
What is the InChIKey of 4-fluorobut-2-enylthiourea?
The InChIKey is UXUNEMMILTWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN2S/c6-3-1-2-4-8-5(7)9/h1-2H,3-4H2,(H3,7,8,9).
What are the key properties of 4-fluorobut-2-enylthiourea?
4-fluorobut-2-enylthiourea has a molecular weight of 148.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobut-2-enylthiourea is sourced from PubChem (CID 123950067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).