1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea

C17H13F3N4O2S2 — CID 73346371

IUPAC1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C17H13F3N4O2S2/c18-17(19,20)10-1-6-13-14(7-8-22-15(13)9-10)24-16(27)23-11-2-4-12(5-3-11)28(21,25)26/h1-9H,(H2,21,25,26)(H2,22,23,24,27)
InChIKeyLWNMZRXEKONPMU-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.71
Rot. Bonds3

About 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea

1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea (PubChem CID 73346371) has the molecular formula C17H13F3N4O2S2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
PubChem CID73346371
Molecular FormulaC17H13F3N4O2S2
Molecular Weight426.45 g/mol
Exact Mass426.04
IUPAC Name1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C17H13F3N4O2S2/c18-17(19,20)10-1-6-13-14(7-8-22-15(13)9-10)24-16(27)23-11-2-4-12(5-3-11)28(21,25)26/h1-9H,(H2,21,25,26)(H2,22,23,24,27)
InChIKeyLWNMZRXEKONPMU-UHFFFAOYSA-N
XLogP3.71
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea 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-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea (CID 73346371) is 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The InChIKey is LWNMZRXEKONPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S2/c18-17(19,20)10-1-6-13-14(7-8-22-15(13)9-10)24-16(27)23-11-2-4-12(5-3-11)28(21,25)26/h1-9H,(H2,21,25,26)(H2,22,23,24,27).
What are the key properties of 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea has a molecular weight of 426.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea is sourced from PubChem (CID 73346371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).