[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate

C23H19N3O2S2 — CID 4642499

IUPAC[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate
SMILESCc1ccc(N2C(=O)SC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H19N3O2S2/c1-16-12-14-19(15-13-16)26-20(27)21(30-23(26)28)29-22(24-17-8-4-2-5-9-17)25-18-10-6-3-7-11-18/h2-15,21H,1H3,(H,24,25)
InChIKeyASEJRRBSOKJNQR-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.05
Rot. Bonds4

About [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate

[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate (PubChem CID 4642499) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate
PubChem CID4642499
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate
SMILESCc1ccc(N2C(=O)SC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C23H19N3O2S2/c1-16-12-14-19(15-13-16)26-20(27)21(30-23(26)28)29-22(24-17-8-4-2-5-9-17)25-18-10-6-3-7-11-18/h2-15,21H,1H3,(H,24,25)
InChIKeyASEJRRBSOKJNQR-UHFFFAOYSA-N
XLogP6.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-anilino-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3107998
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2833598
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684
(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N'-(4-sulfamoylphenyl)carbamimidothioate;hydrobromide
CID 52997283
(5S)-5-(N,4-dimethylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 7319989
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 1380331
5-(anilinomethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23733002
[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 4027199
N-(2-methylphenyl)-N-[(5S)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 27266587
[(E)-prop-1-enyl] N,N'-diphenylcarbamimidothioate
CID 6382718
1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea
CID 99129880

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate (CID 4642499) is [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate is Cc1ccc(N2C(=O)SC(S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate?
The InChIKey is ASEJRRBSOKJNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-16-12-14-19(15-13-16)26-20(27)21(30-23(26)28)29-22(24-17-8-4-2-5-9-17)25-18-10-6-3-7-11-18/h2-15,21H,1H3,(H,24,25).
What are the key properties of [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate?
[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate has a molecular weight of 433.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 4642499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).