(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide

C22H18BrN3O2S2 — CID 12005543

IUPAC(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide
SMILESBr.O=C1SC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H17N3O2S2.BrH/c26-19-20(29-22(27)25(19)18-14-8-3-9-15-18)28-21(23-16-10-4-1-5-11-16)24-17-12-6-2-7-13-17;/h1-15,20H,(H,23,24);1H
InChIKeySNAHNQDAIGSESF-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.32
Rot. Bonds4

About (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide

(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide (PubChem CID 12005543) has the molecular formula C22H18BrN3O2S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide
PubChem CID12005543
Molecular FormulaC22H18BrN3O2S2
Molecular Weight500.44 g/mol
Exact Mass499.00
IUPAC Name(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide
SMILESBr.O=C1SC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H17N3O2S2.BrH/c26-19-20(29-22(27)25(19)18-14-8-3-9-15-18)28-21(23-16-10-4-1-5-11-16)24-17-12-6-2-7-13-17;/h1-15,20H,(H,23,24);1H
InChIKeySNAHNQDAIGSESF-UHFFFAOYSA-N
XLogP6.32
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide?
The IUPAC name of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide (CID 12005543) is (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide.
What is the SMILES notation for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide?
The canonical SMILES for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide is Br.O=C1SC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide?
The InChIKey is SNAHNQDAIGSESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S2.BrH/c26-19-20(29-22(27)25(19)18-14-8-3-9-15-18)28-21(23-16-10-4-1-5-11-16)24-17-12-6-2-7-13-17;/h1-15,20H,(H,23,24);1H.
What are the key properties of (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide?
(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide has a molecular weight of 500.44 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl) N,N'-diphenylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 12005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).