[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C15H19ClN2OS2 — CID 9494444

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C15H19ClN2OS2/c1-10-5-6-12(16)9-13(10)17-14(19)11(2)21-15(20)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyKZCNOFXDCBWOTF-LLVKDONJSA-N
MW342.92 g/mol
LogP4.09
Rot. Bonds3

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 9494444) has the molecular formula C15H19ClN2OS2 and a molecular weight of 342.92 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID9494444
Molecular FormulaC15H19ClN2OS2
Molecular Weight342.92 g/mol
Exact Mass342.06
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C15H19ClN2OS2/c1-10-5-6-12(16)9-13(10)17-14(19)11(2)21-15(20)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyKZCNOFXDCBWOTF-LLVKDONJSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 54.09
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-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606283
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 9494444) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is KZCNOFXDCBWOTF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19ClN2OS2/c1-10-5-6-12(16)9-13(10)17-14(19)11(2)21-15(20)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 342.92 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 9494444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).