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

C7H9N3OS2 — CID 59269722

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate
SMILESC=CCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C7H9N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3H,1,4H2,2H3,(H,8,11)
InChIKeyLLKJAXOCQXAFJY-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.83
Rot. Bonds3

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

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate (PubChem CID 59269722) has the molecular formula C7H9N3OS2 and a molecular weight of 215.30 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate
PubChem CID59269722
Molecular FormulaC7H9N3OS2
Molecular Weight215.30 g/mol
Exact Mass215.02
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate
SMILESC=CCNC(=O)Sc1nsc(C)n1
InChIInChI=1S/C7H9N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3H,1,4H2,2H3,(H,8,11)
InChIKeyLLKJAXOCQXAFJY-UHFFFAOYSA-N
XLogP1.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate (CID 59269722) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate is C=CCNC(=O)Sc1nsc(C)n1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate?
The InChIKey is LLKJAXOCQXAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS2/c1-3-4-8-7(11)12-6-9-5(2)13-10-6/h3H,1,4H2,2H3,(H,8,11).
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N-prop-2-enylcarbamothioate has a molecular weight of 215.30 g/mol, XLogP of 1.83, 3 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-prop-2-enylcarbamothioate is sourced from PubChem (CID 59269722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).