2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea

C23H20BrN3O2S2 — CID 12005542

IUPAC[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate;hydrobromide
SMILESCC1=CC(=CC=C1)N2C(=O)C(SC2=O)SC(=NC3=CC=CC=C3)NC4=CC=CC=C4.Br
InChIInChI=1S/C23H19N3O2S2.BrH/c1-16-9-8-14-19(15-16)26-20(27)21(30-23(26)28)29-22(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18;/h2-15,21H,1H3,(H,24,25);1H
InChIKeyNCYZVLRBJFQQMN-UHFFFAOYSA-N
MW514.50 g/mol
LogP—
Rot. Bonds6

About 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea

2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea (PubChem CID 12005542) has the molecular formula C23H20BrN3O2S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is [3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea
PubChem CID12005542
Molecular FormulaC23H20BrN3O2S2
Molecular Weight514.50 g/mol
Exact Mass513.02
IUPAC Name[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate;hydrobromide
SMILESCC1=CC(=CC=C1)N2C(=O)C(SC2=O)SC(=NC3=CC=CC=C3)NC4=CC=CC=C4.Br
InChIInChI=1S/C23H19N3O2S2.BrH/c1-16-9-8-14-19(15-16)26-20(27)21(30-23(26)28)29-22(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18;/h2-15,21H,1H3,(H,24,25);1H
InChIKeyNCYZVLRBJFQQMN-UHFFFAOYSA-N
XLogP—
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity644

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
H-Bond Donors ≤ 52
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

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 71600975
1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl N'-phenylimidothiocarbamate
CID 2833590
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
2-(2,5-Dioxo-1-m-tolyl-pyrrolidin-3-yl)-1,3-diphenyl-isothiourea
CID 2833596
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
(2Z)-5-benzyl-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 3098751
(E)-2,4-dioxo-3-phenylthiazolidin-5-yl N,N'-diphenylcarbamimidothioate hydrobromide
CID 12005543
2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135399402
5-[4-(Dimethylamino)benzylidene]-2-[(3-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 135403858
2-[2-(benzylimino)-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl]-N-phenylacetamide
CID 135407473
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)thio]-N-(3-methylphenyl)acetamide
CID 135416460
2-(4-Hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-N-p-tolyl-propionamide
CID 135511507

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea?
The IUPAC name of 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea (CID 12005542) is [3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl] N,N'-diphenylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea?
The canonical SMILES for 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea is CC1=CC(=CC=C1)N2C(=O)C(SC2=O)SC(=NC3=CC=CC=C3)NC4=CC=CC=C4.Br.
What is the InChIKey of 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea?
The InChIKey is NCYZVLRBJFQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2.BrH/c1-16-9-8-14-19(15-16)26-20(27)21(30-23(26)28)29-22(24-17-10-4-2-5-11-17)25-18-12-6-3-7-13-18;/h2-15,21H,1H3,(H,24,25);1H.
What are the key properties of 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea?
2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea has a molecular weight of 514.50 g/mol, XLogP of not available, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea is sourced from PubChem (CID 12005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).