[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H22N2OS2 — CID 8539552

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C16H22N2OS2/c1-11-7-6-8-12(2)14(11)17-15(19)13(3)21-16(20)18-9-4-5-10-18/h6-8,13H,4-5,9-10H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyPZEIWJFRLSGYTB-CYBMUJFWSA-N
MW322.50 g/mol
LogP3.74
Rot. Bonds3

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539552) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539552
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C16H22N2OS2/c1-11-7-6-8-12(2)14(11)17-15(19)13(3)21-16(20)18-9-4-5-10-18/h6-8,13H,4-5,9-10H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyPZEIWJFRLSGYTB-CYBMUJFWSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.74
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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539528
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129098
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7915867
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539506

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 8539552) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is Cc1cccc(C)c1NC(=O)[C@@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is PZEIWJFRLSGYTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-11-7-6-8-12(2)14(11)17-15(19)13(3)21-16(20)18-9-4-5-10-18/h6-8,13H,4-5,9-10H2,1-3H3,(H,17,19)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 322.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).