[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H25N3O2S2 — CID 9490918

IUPAC[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCc1ccccc1NC(=O)CNC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C17H25N3O2S2/c1-4-13-9-7-8-10-14(13)19-15(21)11-18-16(22)12-24-17(23)20(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRRIRWQSKTAGWLN-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.66
Rot. Bonds8

About [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 9490918) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID9490918
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCc1ccccc1NC(=O)CNC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C17H25N3O2S2/c1-4-13-9-7-8-10-14(13)19-15(21)11-18-16(22)12-24-17(23)20(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRRIRWQSKTAGWLN-UHFFFAOYSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
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] N,N-diethylcarbamodithioate
CID 7841574
N-(2-ethylphenyl)-2-(propylcarbamothioylamino)acetamide
CID 8675613
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
N-(2-ethylphenyl)-2-[(2-methylphenyl)carbamothioylamino]acetamide
CID 8628429
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 31465715
S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate
CID 58406222
N-(2-ethylphenyl)-2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 40750211
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-(2-ethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetamide
CID 8594389
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 9490918) is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCc1ccccc1NC(=O)CNC(=O)CSC(=S)N(CC)CC.
What is the InChIKey of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is RRIRWQSKTAGWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-4-13-9-7-8-10-14(13)19-15(21)11-18-16(22)12-24-17(23)20(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 367.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9490918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).