[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

C23H18ClN3O2S — CID 2833597

IUPAC[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN3O2S/c24-16-8-7-13-19(14-16)27-21(28)15-20(22(27)29)30-23(25-17-9-3-1-4-10-17)26-18-11-5-2-6-12-18/h1-14,20H,15H2,(H,25,26)
InChIKeyDMTGWMBPXZPIDN-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.50
Rot. Bonds4

About [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate

[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 2833597) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
PubChem CID2833597
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN3O2S/c24-16-8-7-13-19(14-16)27-21(28)15-20(22(27)29)30-23(25-17-9-3-1-4-10-17)26-18-11-5-2-6-12-18/h1-14,20H,15H2,(H,25,26)
InChIKeyDMTGWMBPXZPIDN-UHFFFAOYSA-N
XLogP5.50
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(3-chlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139557
N-(4-chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide
CID 2937826
2-(2,5-Dioxo-1-m-tolyl-pyrrolidin-3-yl)-1,3-diphenyl-isothiourea
CID 2833596
2-[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 3101611
N-(4-chlorophenyl)-2-[(2Z)-3-(3-hydroxypropyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3243139
(E)-2,4-dioxo-3-phenylthiazolidin-5-yl N,N'-diphenylcarbamimidothioate hydrobromide
CID 12005543
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 135401487
1-(3-Chloro-4-fluorophenyl)-3-[(5-ethyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2951519
1-(3,5-Dichlorophenyl)-3-[(4,6-dihydroxy-5-methyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 3980395
1-(3,4-dichlorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diphenylimidothiocarbamate
CID 2859515
N-(2,5-dichlorophenyl)-2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 2936587
N-(3,5-Dichlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139566

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate (CID 2833597) is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is O=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is DMTGWMBPXZPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-16-8-7-13-19(14-16)27-21(28)15-20(22(27)29)30-23(25-17-9-3-1-4-10-17)26-18-11-5-2-6-12-18/h1-14,20H,15H2,(H,25,26).
What are the key properties of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate?
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 435.94 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2833597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).