[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate

C19H22N2OS3 — CID 7841574

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H22N2OS3/c1-3-21(4-2)19(23)24-14-18(22)20-16-12-8-9-13-17(16)25-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,20,22)
InChIKeyOHVUOSSKURJAQO-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.14
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate (PubChem CID 7841574) has the molecular formula C19H22N2OS3 and a molecular weight of 390.60 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
PubChem CID7841574
Molecular FormulaC19H22N2OS3
Molecular Weight390.60 g/mol
Exact Mass390.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H22N2OS3/c1-3-21(4-2)19(23)24-14-18(22)20-16-12-8-9-13-17(16)25-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,20,22)
InChIKeyOHVUOSSKURJAQO-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490918
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818430
[2-(2-hydroxyanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 2140174
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
N-(4-methylphenyl)-2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfanylacetamide
CID 34219891
N-(2-phenylsulfanylphenyl)-N',N'-dipropyloxamide
CID 108515194
N'-ethyl-N'-phenyl-N-(2-phenylsulfanylphenyl)oxamide
CID 108515113

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate (CID 7841574) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is OHVUOSSKURJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS3/c1-3-21(4-2)19(23)24-14-18(22)20-16-12-8-9-13-17(16)25-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 390.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).