benzyl N,N-diethylcarbamodithioate

C12H17NS2 — CID 590455

IUPACbenzyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccccc1
InChIInChI=1S/C12H17NS2/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeySNBMGLUIIGFNFE-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.55
Rot. Bonds4

About benzyl N,N-diethylcarbamodithioate

benzyl N,N-diethylcarbamodithioate (PubChem CID 590455) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is benzyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namebenzyl N,N-diethylcarbamodithioate
PubChem CID590455
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Namebenzyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccccc1
InChIInChI=1S/C12H17NS2/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeySNBMGLUIIGFNFE-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N,N-diethylcarbamodithioate?
The IUPAC name of benzyl N,N-diethylcarbamodithioate (CID 590455) is benzyl N,N-diethylcarbamodithioate.
What is the SMILES notation for benzyl N,N-diethylcarbamodithioate?
The canonical SMILES for benzyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccccc1.
What is the InChIKey of benzyl N,N-diethylcarbamodithioate?
The InChIKey is SNBMGLUIIGFNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of benzyl N,N-diethylcarbamodithioate?
benzyl N,N-diethylcarbamodithioate has a molecular weight of 239.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).