1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea

C18H19N5O3S2 — CID 2452523

IUPAC1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-26-11-10-19-18(27)21-13-6-8-14(9-7-13)28(24,25)23-17-12-20-15-4-2-3-5-16(15)22-17/h2-9,12H,10-11H2,1H3,(H,22,23)(H2,19,21,27)
InChIKeyUNDAWPASNRAYOG-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.36
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea

1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2452523) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2452523
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-26-11-10-19-18(27)21-13-6-8-14(9-7-13)28(24,25)23-17-12-20-15-4-2-3-5-16(15)22-17/h2-9,12H,10-11H2,1H3,(H,22,23)(H2,19,21,27)
InChIKeyUNDAWPASNRAYOG-UHFFFAOYSA-N
XLogP2.36
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea (CID 2452523) is 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea is COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is UNDAWPASNRAYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-26-11-10-19-18(27)21-13-6-8-14(9-7-13)28(24,25)23-17-12-20-15-4-2-3-5-16(15)22-17/h2-9,12H,10-11H2,1H3,(H,22,23)(H2,19,21,27).
What are the key properties of 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 417.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2452523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).