S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate

C8H11N3OS2 — CID 59269351

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate
SMILESC=CCCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C8H11N3OS2/c1-3-4-5-9-8(12)13-7-10-6(2)14-11-7/h3H,1,4-5H2,2H3,(H,9,12)
InChIKeyKOEFFVKOQXOOIA-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.22
Rot. Bonds4

About S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate (PubChem CID 59269351) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate
PubChem CID59269351
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate
SMILESC=CCCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C8H11N3OS2/c1-3-4-5-9-8(12)13-7-10-6(2)14-11-7/h3H,1,4-5H2,2H3,(H,9,12)
InChIKeyKOEFFVKOQXOOIA-UHFFFAOYSA-N
XLogP2.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate 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 S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate (CID 59269351) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate is C=CCCNC(=O)Sc1nsc(C)n1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate?
The InChIKey is KOEFFVKOQXOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-3-4-5-9-8(12)13-7-10-6(2)14-11-7/h3H,1,4-5H2,2H3,(H,9,12).
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate has a molecular weight of 229.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-but-3-enylcarbamothioate is sourced from PubChem (CID 59269351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).