prop-2-enyl N-ethylcarbamodithioate

C6H11NS2 — CID 54301070

IUPACprop-2-enyl N-ethylcarbamodithioate
SMILESC=CCSC(=S)NCC
InChIInChI=1S/C6H11NS2/c1-3-5-9-6(8)7-4-2/h3H,1,4-5H2,2H3,(H,7,8)
InChIKeySEFGSCNYMLYZAZ-UHFFFAOYSA-N
MW161.29 g/mol
LogP1.80
Rot. Bonds3

About prop-2-enyl N-ethylcarbamodithioate

prop-2-enyl N-ethylcarbamodithioate (PubChem CID 54301070) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is prop-2-enyl N-ethylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-ethylcarbamodithioate
PubChem CID54301070
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Nameprop-2-enyl N-ethylcarbamodithioate
SMILESC=CCSC(=S)NCC
InChIInChI=1S/C6H11NS2/c1-3-5-9-6(8)7-4-2/h3H,1,4-5H2,2H3,(H,7,8)
InChIKeySEFGSCNYMLYZAZ-UHFFFAOYSA-N
XLogP1.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-ethylcarbamodithioate 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 prop-2-enyl N-ethylcarbamodithioate?
The IUPAC name of prop-2-enyl N-ethylcarbamodithioate (CID 54301070) is prop-2-enyl N-ethylcarbamodithioate.
What is the SMILES notation for prop-2-enyl N-ethylcarbamodithioate?
The canonical SMILES for prop-2-enyl N-ethylcarbamodithioate is C=CCSC(=S)NCC.
What is the InChIKey of prop-2-enyl N-ethylcarbamodithioate?
The InChIKey is SEFGSCNYMLYZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS2/c1-3-5-9-6(8)7-4-2/h3H,1,4-5H2,2H3,(H,7,8).
What are the key properties of prop-2-enyl N-ethylcarbamodithioate?
prop-2-enyl N-ethylcarbamodithioate has a molecular weight of 161.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-ethylcarbamodithioate is sourced from PubChem (CID 54301070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).