sodium N,N-dibenzylcarbamodithioate

C15H14NNaS2 — CID 4676203

IUPACsodium N,N-dibenzylcarbamodithioate
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Na+]
InChIInChI=1S/C15H15NS2.Na/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,17,18);/q;+1/p-1
InChIKeyMYCPTMLDBVIIES-UHFFFAOYSA-M
MW295.41 g/mol
LogP0.52
Rot. Bonds4

About sodium N,N-dibenzylcarbamodithioate

sodium N,N-dibenzylcarbamodithioate (PubChem CID 4676203) has the molecular formula C15H14NNaS2 and a molecular weight of 295.41 g/mol. Its IUPAC name is sodium N,N-dibenzylcarbamodithioate.

Molecular Properties

Compound Namesodium N,N-dibenzylcarbamodithioate
PubChem CID4676203
Molecular FormulaC15H14NNaS2
Molecular Weight295.41 g/mol
Exact Mass295.05
IUPAC Namesodium N,N-dibenzylcarbamodithioate
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Na+]
InChIInChI=1S/C15H15NS2.Na/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,17,18);/q;+1/p-1
InChIKeyMYCPTMLDBVIIES-UHFFFAOYSA-M
XLogP0.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium N,N-dibenzylcarbamodithioate 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 sodium N,N-dibenzylcarbamodithioate?
The IUPAC name of sodium N,N-dibenzylcarbamodithioate (CID 4676203) is sodium N,N-dibenzylcarbamodithioate.
What is the SMILES notation for sodium N,N-dibenzylcarbamodithioate?
The canonical SMILES for sodium N,N-dibenzylcarbamodithioate is S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[Na+].
What is the InChIKey of sodium N,N-dibenzylcarbamodithioate?
The InChIKey is MYCPTMLDBVIIES-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NS2.Na/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium N,N-dibenzylcarbamodithioate?
sodium N,N-dibenzylcarbamodithioate has a molecular weight of 295.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-dibenzylcarbamodithioate is sourced from PubChem (CID 4676203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).