1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea

C22H21N3O2S2 — CID 20843004

IUPAC1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea
SMILESO=S(=O)(C/N=C/c1ccc(CNC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c26-29(27,21-9-5-2-6-10-21)17-23-15-18-11-13-19(14-12-18)16-24-22(28)25-20-7-3-1-4-8-20/h1-15H,16-17H2,(H2,24,25,28)/b23-15+
InChIKeyMNPZMWGTPMQGMV-HZHRSRAPSA-N
MW423.56 g/mol
LogP4.02
Rot. Bonds7

About 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea

1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea (PubChem CID 20843004) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea
PubChem CID20843004
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea
SMILESO=S(=O)(C/N=C/c1ccc(CNC(=S)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c26-29(27,21-9-5-2-6-10-21)17-23-15-18-11-13-19(14-12-18)16-24-22(28)25-20-7-3-1-4-8-20/h1-15H,16-17H2,(H2,24,25,28)/b23-15+
InChIKeyMNPZMWGTPMQGMV-HZHRSRAPSA-N
XLogP4.02
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea 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 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea (CID 20843004) is 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea is O=S(=O)(C/N=C/c1ccc(CNC(=S)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea?
The InChIKey is MNPZMWGTPMQGMV-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-29(27,21-9-5-2-6-10-21)17-23-15-18-11-13-19(14-12-18)16-24-22(28)25-20-7-3-1-4-8-20/h1-15H,16-17H2,(H2,24,25,28)/b23-15+.
What are the key properties of 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea?
1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea has a molecular weight of 423.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea is sourced from PubChem (CID 20843004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).