[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

C15H20N2O2S2 — CID 7841495

IUPAC[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C15H20N2O2S2/c1-4-17(5-2)15(20)21-10-14(19)16-13-8-6-7-12(9-13)11(3)18/h6-9H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyBCOVSZJYJAXOED-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.19
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 7841495) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID7841495
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C15H20N2O2S2/c1-4-17(5-2)15(20)21-10-14(19)16-13-8-6-7-12(9-13)11(3)18/h6-9H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyBCOVSZJYJAXOED-UHFFFAOYSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.19
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-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 3134910
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841301
N-(3-acetylphenyl)propanamide
CID 903063
[2-(dibenzofuran-3-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2915941
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-(3-acetylphenyl)-2-[acetyl(propyl)amino]acetamide
CID 113158044
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
2-[[2-(3-acetylanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9432878
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 7841495) is [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is BCOVSZJYJAXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-4-17(5-2)15(20)21-10-14(19)16-13-8-6-7-12(9-13)11(3)18/h6-9H,4-5,10H2,1-3H3,(H,16,19).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 324.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).