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

C17H17N5O2S2 — CID 25039561

IUPAC1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C17H17N5O2S2/c1-2-18-17(25)20-12-7-9-13(10-8-12)26(23,24)22-16-11-19-14-5-3-4-6-15(14)21-16/h3-11H,2H2,1H3,(H,21,22)(H2,18,20,25)
InChIKeyDHMLGXFEKGMYQT-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.74
Rot. Bonds5

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

1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 25039561) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID25039561
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIInChI=1S/C17H17N5O2S2/c1-2-18-17(25)20-12-7-9-13(10-8-12)26(23,24)22-16-11-19-14-5-3-4-6-15(14)21-16/h3-11H,2H2,1H3,(H,21,22)(H2,18,20,25)
InChIKeyDHMLGXFEKGMYQT-UHFFFAOYSA-N
XLogP2.74
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 2396638
5-oxo-5-[4-(quinoxalin-2-ylsulfamoyl)anilino]pentanoic acid
CID 22776249
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2933220
N'-(4-chlorophenyl)sulfonyl-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzenecarboximidamide
CID 2355217
3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
CID 17385385
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoxaline-2-carboxamide
CID 53382181
2-(4-chloro-2-methylphenoxy)-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]propanamide
CID 3590295
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea (CID 25039561) is 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea is CCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is DHMLGXFEKGMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-2-18-17(25)20-12-7-9-13(10-8-12)26(23,24)22-16-11-19-14-5-3-4-6-15(14)21-16/h3-11H,2H2,1H3,(H,21,22)(H2,18,20,25).
What are the key properties of 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea?
1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 387.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 25039561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).