(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate

C25H21N3O4S — CID 2866618

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
SMILESO=C1CC(S/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-23-14-22(24(30)28(23)19-9-5-2-6-10-19)33-25(27-18-7-3-1-4-8-18)26-15-17-11-12-20-21(13-17)32-16-31-20/h1-13,22H,14-16H2,(H,26,27)
InChIKeyVPCZRWPDFJIRJN-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.45
Rot. Bonds5

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate (PubChem CID 2866618) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
PubChem CID2866618
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
SMILESO=C1CC(S/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-23-14-22(24(30)28(23)19-9-5-2-6-10-19)33-25(27-18-7-3-1-4-8-18)26-15-17-11-12-20-21(13-17)32-16-31-20/h1-13,22H,14-16H2,(H,26,27)
InChIKeyVPCZRWPDFJIRJN-UHFFFAOYSA-N
XLogP4.45
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)carbamimidothioate
CID 3589989
4-[3-({[(1,3-Benzodioxol-5-ylmethyl)amino][(4-fluorophenyl)imino]methyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoic acid
CID 3897375
4-[3-({[(1,3-Benzodioxol-5-ylmethyl)amino][(4-ethoxyphenyl)imino]methyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoic acid
CID 4664178
2,5-dioxo-1-phenyl-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)imidothiocarbamate
CID 4664179
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 647932
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661737
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1085339
2,5-dioxo-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylimidothiocarbamate
CID 2866440

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate (CID 2866618) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate is O=C1CC(S/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The InChIKey is VPCZRWPDFJIRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-23-14-22(24(30)28(23)19-9-5-2-6-10-19)33-25(27-18-7-3-1-4-8-18)26-15-17-11-12-20-21(13-17)32-16-31-20/h1-13,22H,14-16H2,(H,26,27).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate has a molecular weight of 459.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 2866618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).