6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide

C22H25IN4O2S — CID 131666569

IUPAC6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide
SMILESC[N+](C)(C)CC/N=C/c1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.I
InChIInChI=1S/C22H24N4O2S.HI/c1-26(2,3)15-14-23-16-19-20(27)24(17-10-6-4-7-11-17)22(29)25(21(19)28)18-12-8-5-9-13-18;/h4-13,16H,14-15H2,1-3H3;1H
InChIKeyHSRHFLDHOZUDEU-UHFFFAOYSA-N
MW536.44 g/mol
LogP3.17
Rot. Bonds6

About 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide

6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide (PubChem CID 131666569) has the molecular formula C22H25IN4O2S and a molecular weight of 536.44 g/mol. Its IUPAC name is 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide.

Molecular Properties

Compound Name6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide
PubChem CID131666569
Molecular FormulaC22H25IN4O2S
Molecular Weight536.44 g/mol
Exact Mass536.07
IUPAC Name6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide
SMILESC[N+](C)(C)CC/N=C/c1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.I
InChIInChI=1S/C22H24N4O2S.HI/c1-26(2,3)15-14-23-16-19-20(27)24(17-10-6-4-7-11-17)22(29)25(21(19)28)18-12-8-5-9-13-18;/h4-13,16H,14-15H2,1-3H3;1H
InChIKeyHSRHFLDHOZUDEU-UHFFFAOYSA-N
XLogP3.17
TPSA62.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide?
The IUPAC name of 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide (CID 131666569) is 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide.
What is the SMILES notation for 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide?
The canonical SMILES for 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide is C[N+](C)(C)CC/N=C/c1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.I.
What is the InChIKey of 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide?
The InChIKey is HSRHFLDHOZUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S.HI/c1-26(2,3)15-14-23-16-19-20(27)24(17-10-6-4-7-11-17)22(29)25(21(19)28)18-12-8-5-9-13-18;/h4-13,16H,14-15H2,1-3H3;1H.
What are the key properties of 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide?
6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide has a molecular weight of 536.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1,3-diphenyl-2-sulfanylidene-5-[2-(trimethylazaniumyl)ethyliminomethyl]pyrimidin-4-olate;hydroiodide is sourced from PubChem (CID 131666569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).