4-(diethylcarbamothioyldisulfanyl)benzoic acid

C12H15NO2S3 — CID 46197115

IUPAC4-(diethylcarbamothioyldisulfanyl)benzoic acid
SMILESCCN(CC)C(=S)SSc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO2S3/c1-3-13(4-2)12(16)18-17-10-7-5-9(6-8-10)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyXWTYXQFJVBECBP-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.75
Rot. Bonds5

About 4-(diethylcarbamothioyldisulfanyl)benzoic acid

4-(diethylcarbamothioyldisulfanyl)benzoic acid (PubChem CID 46197115) has the molecular formula C12H15NO2S3 and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-(diethylcarbamothioyldisulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(diethylcarbamothioyldisulfanyl)benzoic acid
PubChem CID46197115
Molecular FormulaC12H15NO2S3
Molecular Weight301.46 g/mol
Exact Mass301.03
IUPAC Name4-(diethylcarbamothioyldisulfanyl)benzoic acid
SMILESCCN(CC)C(=S)SSc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO2S3/c1-3-13(4-2)12(16)18-17-10-7-5-9(6-8-10)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyXWTYXQFJVBECBP-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
4-(methyldisulfanyl)benzoic acid
CID 88509406
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
propanoic acid;terephthalic acid
CID 158352815
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
4-[ethyl(2-methylpropyl)carbamoyl]benzoic acid
CID 43452953
terephthalic acid
CID 160582437
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293

Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamothioyldisulfanyl)benzoic acid?
The IUPAC name of 4-(diethylcarbamothioyldisulfanyl)benzoic acid (CID 46197115) is 4-(diethylcarbamothioyldisulfanyl)benzoic acid.
What is the SMILES notation for 4-(diethylcarbamothioyldisulfanyl)benzoic acid?
The canonical SMILES for 4-(diethylcarbamothioyldisulfanyl)benzoic acid is CCN(CC)C(=S)SSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(diethylcarbamothioyldisulfanyl)benzoic acid?
The InChIKey is XWTYXQFJVBECBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S3/c1-3-13(4-2)12(16)18-17-10-7-5-9(6-8-10)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(diethylcarbamothioyldisulfanyl)benzoic acid?
4-(diethylcarbamothioyldisulfanyl)benzoic acid has a molecular weight of 301.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamothioyldisulfanyl)benzoic acid is sourced from PubChem (CID 46197115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).