[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H22N2OS2 — CID 8539310

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1
InChIInChI=1S/C16H22N2OS2/c1-11-6-7-12(2)14(10-11)17-15(19)13(3)21-16(20)18-8-4-5-9-18/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyMGIFKFJJTYPMSC-ZDUSSCGKSA-N
MW322.50 g/mol
LogP3.74
Rot. Bonds3

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539310) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539310
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1
InChIInChI=1S/C16H22N2OS2/c1-11-6-7-12(2)14(10-11)17-15(19)13(3)21-16(20)18-8-4-5-9-18/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyMGIFKFJJTYPMSC-ZDUSSCGKSA-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

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539528
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 7915765
N-(2,5-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 45281660
N-(2,5-dimethylphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971649
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 8539310) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is Cc1ccc(C)c(NC(=O)[C@H](C)SC(=S)N2CCCC2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is MGIFKFJJTYPMSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-11-6-7-12(2)14(10-11)17-15(19)13(3)21-16(20)18-8-4-5-9-18/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(2,5-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 [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).