[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium

C23H22N3O2S+ — CID 144564236

IUPAC[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium
SMILESCN(C)[S+](O)c1ccccc1-c1cccc(C(=O)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H21N3O2S/c1-26(2)29(28)22-9-4-3-8-21(22)19-6-5-7-20(14-19)23(27)25-16-18-12-10-17(15-24)11-13-18/h3-14,28H,16H2,1-2H3/p+1
InChIKeyVOQHWDZTASJALA-UHFFFAOYSA-O
MW404.52 g/mol
LogP4.08
Rot. Bonds6

About [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium

[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium (PubChem CID 144564236) has the molecular formula C23H22N3O2S+ and a molecular weight of 404.52 g/mol. Its IUPAC name is [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium.

Molecular Properties

Compound Name[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium
PubChem CID144564236
Molecular FormulaC23H22N3O2S+
Molecular Weight404.52 g/mol
Exact Mass404.14
IUPAC Name[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium
SMILESCN(C)[S+](O)c1ccccc1-c1cccc(C(=O)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H21N3O2S/c1-26(2)29(28)22-9-4-3-8-21(22)19-6-5-7-20(14-19)23(27)25-16-18-12-10-17(15-24)11-13-18/h3-14,28H,16H2,1-2H3/p+1
InChIKeyVOQHWDZTASJALA-UHFFFAOYSA-O
XLogP4.08
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium?
The IUPAC name of [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium (CID 144564236) is [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium.
What is the SMILES notation for [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium?
The canonical SMILES for [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium is CN(C)[S+](O)c1ccccc1-c1cccc(C(=O)NCc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium?
The InChIKey is VOQHWDZTASJALA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O2S/c1-26(2)29(28)22-9-4-3-8-21(22)19-6-5-7-20(14-19)23(27)25-16-18-12-10-17(15-24)11-13-18/h3-14,28H,16H2,1-2H3/p+1.
What are the key properties of [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium?
[2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium has a molecular weight of 404.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(4-cyanophenyl)methylcarbamoyl]phenyl]phenyl]-(dimethylamino)-hydroxysulfanium is sourced from PubChem (CID 144564236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).