[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate

C21H24N2OS2 — CID 42972853

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)C(SC(=S)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C21H24N2OS2/c1-15-10-11-16(2)18(14-15)22-20(24)19(17-8-4-3-5-9-17)26-21(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24)
InChIKeyIAJABNODKYDRFR-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.10
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate (PubChem CID 42972853) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
PubChem CID42972853
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)C(SC(=S)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C21H24N2OS2/c1-15-10-11-16(2)18(14-15)22-20(24)19(17-8-4-3-5-9-17)26-21(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24)
InChIKeyIAJABNODKYDRFR-UHFFFAOYSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 7915765
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882
(2R)-N-(2,5-dimethylphenyl)-2-naphthalen-2-ylsulfanyl-2-phenylacetamide
CID 7402711
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227219
1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227222
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide
CID 78627476
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 40811390
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate (CID 42972853) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate is Cc1ccc(C)c(NC(=O)C(SC(=S)N2CCCC2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
The InChIKey is IAJABNODKYDRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-15-10-11-16(2)18(14-15)22-20(24)19(17-8-4-3-5-9-17)26-21(25)23-12-6-7-13-23/h3-5,8-11,14,19H,6-7,12-13H2,1-2H3,(H,22,24).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate has a molecular weight of 384.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 42972853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).