1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea

C17H19FN4O3S2 — CID 5192886

IUPAC1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H19FN4O3S2/c1-3-19-17(26)21-20-16(23)12-5-4-6-13(9-12)22-27(24,25)14-8-7-11(2)15(18)10-14/h4-10,22H,3H2,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyKVDRPDZQGQCSCA-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.06
Rot. Bonds5

About 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea

1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea (PubChem CID 5192886) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea
PubChem CID5192886
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H19FN4O3S2/c1-3-19-17(26)21-20-16(23)12-5-4-6-13(9-12)22-27(24,25)14-8-7-11(2)15(18)10-14/h4-10,22H,3H2,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyKVDRPDZQGQCSCA-UHFFFAOYSA-N
XLogP2.06
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea
CID 177371715
Cambridge id 5258687
CID 791360
1-[[3-(Diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2329596
1-[[3-(Diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)urea
CID 2371581
1-(Oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 3325428
1-Benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 3663437
1-Ethyl-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 4440764
[2-Oxo-2-[2-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]hydrazinyl]ethyl]urea
CID 4853728
1-[[5-(Diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea
CID 7977426
1-Ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977560
1-Ethyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977563
1-Ethyl-3-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977626

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea (CID 5192886) is 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea is CCNC(=S)NNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea?
The InChIKey is KVDRPDZQGQCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c1-3-19-17(26)21-20-16(23)12-5-4-6-13(9-12)22-27(24,25)14-8-7-11(2)15(18)10-14/h4-10,22H,3H2,1-2H3,(H,20,23)(H2,19,21,26).
What are the key properties of 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea?
1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea has a molecular weight of 410.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea is sourced from PubChem (CID 5192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).