[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate

C22H22IN3O2S2 — CID 99129799

IUPAC[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESO=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H22IN3O2S2/c23-17-6-8-18(9-7-17)26-20(27)14-19(21(26)28)30-22(29)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2/t19-/m0/s1
InChIKeyJJLQNVKMGIRBPQ-IBGZPJMESA-N
MW551.48 g/mol
LogP3.76
Rot. Bonds4

About [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate

[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (PubChem CID 99129799) has the molecular formula C22H22IN3O2S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
PubChem CID99129799
Molecular FormulaC22H22IN3O2S2
Molecular Weight551.48 g/mol
Exact Mass551.02
IUPAC Name[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESO=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H22IN3O2S2/c23-17-6-8-18(9-7-17)26-20(27)14-19(21(26)28)30-22(29)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2/t19-/m0/s1
InChIKeyJJLQNVKMGIRBPQ-IBGZPJMESA-N
XLogP3.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129544
[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129797
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
CID 99129696
benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 3488716
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23971066
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
CID 6343143
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048553
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048559

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The IUPAC name of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (CID 99129799) is [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate.
What is the SMILES notation for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The canonical SMILES for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is O=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The InChIKey is JJLQNVKMGIRBPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22IN3O2S2/c23-17-6-8-18(9-7-17)26-20(27)14-19(21(26)28)30-22(29)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2/t19-/m0/s1.
What are the key properties of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate has a molecular weight of 551.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is sourced from PubChem (CID 99129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).