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

C15H17N3O2S2 — CID 747569

IUPAC1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H17N3O2S2/c16-22(19,20)14-8-6-12(7-9-14)10-11-17-15(21)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,16,19,20)(H2,17,18,21)
InChIKeyQOWRADOKRZQCAQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.86
Rot. Bonds5

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

1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 747569) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID747569
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H17N3O2S2/c16-22(19,20)14-8-6-12(7-9-14)10-11-17-15(21)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,16,19,20)(H2,17,18,21)
InChIKeyQOWRADOKRZQCAQ-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 747569) is 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is QOWRADOKRZQCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c16-22(19,20)14-8-6-12(7-9-14)10-11-17-15(21)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 335.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 747569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).