benzyl N-benzylcarbamodithioate

C15H15NS2 — CID 3032381

IUPACbenzyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H15NS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)
InChIKeyZFZFYOLSWJXPJK-UHFFFAOYSA-N
MW273.43 g/mol
LogP3.99
Rot. Bonds4

About benzyl N-benzylcarbamodithioate

benzyl N-benzylcarbamodithioate (PubChem CID 3032381) has the molecular formula C15H15NS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is benzyl N-benzylcarbamodithioate.

Molecular Properties

Compound Namebenzyl N-benzylcarbamodithioate
PubChem CID3032381
Molecular FormulaC15H15NS2
Molecular Weight273.43 g/mol
Exact Mass273.06
IUPAC Namebenzyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H15NS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)
InChIKeyZFZFYOLSWJXPJK-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', '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-benzylcarbamodithioate?
The IUPAC name of benzyl N-benzylcarbamodithioate (CID 3032381) is benzyl N-benzylcarbamodithioate.
What is the SMILES notation for benzyl N-benzylcarbamodithioate?
The canonical SMILES for benzyl N-benzylcarbamodithioate is S=C(NCc1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-benzylcarbamodithioate?
The InChIKey is ZFZFYOLSWJXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17).
What are the key properties of benzyl N-benzylcarbamodithioate?
benzyl N-benzylcarbamodithioate has a molecular weight of 273.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzylcarbamodithioate is sourced from PubChem (CID 3032381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).