[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C16H22N2OS2 — CID 8539586

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(CNC(=O)[C@H](C)SC(=S)N2CCCC2)cc1
InChIInChI=1S/C16H22N2OS2/c1-12-5-7-14(8-6-12)11-17-15(19)13(2)21-16(20)18-9-3-4-10-18/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyXOVHXBPPDZTHOV-ZDUSSCGKSA-N
MW322.50 g/mol
LogP3.11
Rot. Bonds4

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539586) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539586
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(CNC(=O)[C@H](C)SC(=S)N2CCCC2)cc1
InChIInChI=1S/C16H22N2OS2/c1-12-5-7-14(8-6-12)11-17-15(19)13(2)21-16(20)18-9-3-4-10-18/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyXOVHXBPPDZTHOV-ZDUSSCGKSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.11
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

[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539506
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
2-(4-methylphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 43043470
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
2-(4-methylphenoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 18119539
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7915867
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 110006995
N-[(4-methylphenyl)methyl]-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132193
2-(4-methylphenyl)sulfanyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133206073

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 8539586) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is Cc1ccc(CNC(=O)[C@H](C)SC(=S)N2CCCC2)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is XOVHXBPPDZTHOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-12-5-7-14(8-6-12)11-17-15(19)13(2)21-16(20)18-9-3-4-10-18/h5-8,13H,3-4,9-11H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 322.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).