phenylsulfanyl N,N-diethylcarbamodithioate

C11H15NS3 — CID 134989434

IUPACphenylsulfanyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SSc1ccccc1
InChIInChI=1S/C11H15NS3/c1-3-12(4-2)11(13)15-14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJAAVBTJKIDQEPN-UHFFFAOYSA-N
MW257.45 g/mol
LogP4.05
Rot. Bonds4

About phenylsulfanyl N,N-diethylcarbamodithioate

phenylsulfanyl N,N-diethylcarbamodithioate (PubChem CID 134989434) has the molecular formula C11H15NS3 and a molecular weight of 257.45 g/mol. Its IUPAC name is phenylsulfanyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namephenylsulfanyl N,N-diethylcarbamodithioate
PubChem CID134989434
Molecular FormulaC11H15NS3
Molecular Weight257.45 g/mol
Exact Mass257.04
IUPAC Namephenylsulfanyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SSc1ccccc1
InChIInChI=1S/C11H15NS3/c1-3-12(4-2)11(13)15-14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJAAVBTJKIDQEPN-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylcarbamothioyldisulfanyl)benzoic acid
CID 46197115
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
CID 174871842
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
phenyl N,N-dipropylcarbamodithioate
CID 132502476
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
phenyl N,N-dimethylcarbamodithioate
CID 11063386
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
CID 1371224
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
CID 7841574

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl N,N-diethylcarbamodithioate?
The IUPAC name of phenylsulfanyl N,N-diethylcarbamodithioate (CID 134989434) is phenylsulfanyl N,N-diethylcarbamodithioate.
What is the SMILES notation for phenylsulfanyl N,N-diethylcarbamodithioate?
The canonical SMILES for phenylsulfanyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SSc1ccccc1.
What is the InChIKey of phenylsulfanyl N,N-diethylcarbamodithioate?
The InChIKey is JAAVBTJKIDQEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS3/c1-3-12(4-2)11(13)15-14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of phenylsulfanyl N,N-diethylcarbamodithioate?
phenylsulfanyl N,N-diethylcarbamodithioate has a molecular weight of 257.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 134989434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).