1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea

C22H19N5O2S2 — CID 171933585

IUPAC1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccn3c2/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-31(28,29)18-12-10-16(11-13-18)21-19(27-14-6-5-9-20(27)25-21)15-23-26-22(30)24-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,26,30)/b23-15+
InChIKeyDEFNJWBKZDAXGE-HZHRSRAPSA-N
MW449.56 g/mol
LogP3.73
Rot. Bonds5

About 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea (PubChem CID 171933585) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea
PubChem CID171933585
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccn3c2/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-31(28,29)18-12-10-16(11-13-18)21-19(27-14-6-5-9-20(27)25-21)15-23-26-22(30)24-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,26,30)/b23-15+
InChIKeyDEFNJWBKZDAXGE-HZHRSRAPSA-N
XLogP3.73
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea (CID 171933585) is 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea is CS(=O)(=O)c1ccc(-c2nc3ccccn3c2/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is DEFNJWBKZDAXGE-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-31(28,29)18-12-10-16(11-13-18)21-19(27-14-6-5-9-20(27)25-21)15-23-26-22(30)24-17-7-3-2-4-8-17/h2-15H,1H3,(H2,24,26,30)/b23-15+.
What are the key properties of 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 449.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 171933585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).