benzyl N-acetamidocarbamodithioate

C10H12N2OS2 — CID 59993619

IUPACbenzyl N-acetamidocarbamodithioate
SMILESCC(=O)NNC(=S)SCc1ccccc1
InChIInChI=1S/C10H12N2OS2/c1-8(13)11-12-10(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)(H,12,14)
InChIKeyUWEKPBITPTXEAB-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.85
Rot. Bonds2

About benzyl N-acetamidocarbamodithioate

benzyl N-acetamidocarbamodithioate (PubChem CID 59993619) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is benzyl N-acetamidocarbamodithioate.

Molecular Properties

Compound Namebenzyl N-acetamidocarbamodithioate
PubChem CID59993619
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Namebenzyl N-acetamidocarbamodithioate
SMILESCC(=O)NNC(=S)SCc1ccccc1
InChIInChI=1S/C10H12N2OS2/c1-8(13)11-12-10(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)(H,12,14)
InChIKeyUWEKPBITPTXEAB-UHFFFAOYSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-acetamidocarbamodithioate?
The IUPAC name of benzyl N-acetamidocarbamodithioate (CID 59993619) is benzyl N-acetamidocarbamodithioate.
What is the SMILES notation for benzyl N-acetamidocarbamodithioate?
The canonical SMILES for benzyl N-acetamidocarbamodithioate is CC(=O)NNC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-acetamidocarbamodithioate?
The InChIKey is UWEKPBITPTXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-8(13)11-12-10(14)15-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)(H,12,14).
What are the key properties of benzyl N-acetamidocarbamodithioate?
benzyl N-acetamidocarbamodithioate has a molecular weight of 240.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-acetamidocarbamodithioate is sourced from PubChem (CID 59993619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).