phenacyl N,N-diethylcarbamodithioate

C13H17NOS2 — CID 3137828

IUPACphenacyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccccc1
InChIInChI=1S/C13H17NOS2/c1-3-14(4-2)13(16)17-10-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyXIBBFKWJHMAUNO-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.23
Rot. Bonds5

About phenacyl N,N-diethylcarbamodithioate

phenacyl N,N-diethylcarbamodithioate (PubChem CID 3137828) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is phenacyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namephenacyl N,N-diethylcarbamodithioate
PubChem CID3137828
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Namephenacyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccccc1
InChIInChI=1S/C13H17NOS2/c1-3-14(4-2)13(16)17-10-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyXIBBFKWJHMAUNO-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenacyl N,N-diethylcarbamodithioate 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 phenacyl N,N-diethylcarbamodithioate?
The IUPAC name of phenacyl N,N-diethylcarbamodithioate (CID 3137828) is phenacyl N,N-diethylcarbamodithioate.
What is the SMILES notation for phenacyl N,N-diethylcarbamodithioate?
The canonical SMILES for phenacyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1ccccc1.
What is the InChIKey of phenacyl N,N-diethylcarbamodithioate?
The InChIKey is XIBBFKWJHMAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-3-14(4-2)13(16)17-10-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of phenacyl N,N-diethylcarbamodithioate?
phenacyl N,N-diethylcarbamodithioate has a molecular weight of 267.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 3137828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).