1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea

C16H17FN4O3S2 — CID 7977560

IUPAC1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIInChI=1S/C16H17FN4O3S2/c1-2-18-16(25)20-19-15(22)11-6-5-7-12(10-11)26(23,24)21-14-9-4-3-8-13(14)17/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyAPXGVZFIFSMLBT-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.76
Rot. Bonds5

About 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea

1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea (PubChem CID 7977560) has the molecular formula C16H17FN4O3S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
PubChem CID7977560
Molecular FormulaC16H17FN4O3S2
Molecular Weight396.47 g/mol
Exact Mass396.07
IUPAC Name1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIInChI=1S/C16H17FN4O3S2/c1-2-18-16(25)20-19-15(22)11-6-5-7-12(10-11)26(23,24)21-14-9-4-3-8-13(14)17/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyAPXGVZFIFSMLBT-UHFFFAOYSA-N
XLogP1.76
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea (CID 7977560) is 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea is CCNC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1.
What is the InChIKey of 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The InChIKey is APXGVZFIFSMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S2/c1-2-18-16(25)20-19-15(22)11-6-5-7-12(10-11)26(23,24)21-14-9-4-3-8-13(14)17/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,25).
What are the key properties of 1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
1-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea has a molecular weight of 396.47 g/mol, XLogP of 1.76, 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-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 7977560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).