1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea

C21H19FN4O3S2 — CID 3663437

IUPAC1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H19FN4O3S2/c22-18-8-4-5-9-19(18)26-31(28,29)17-12-10-16(11-13-17)20(27)24-25-21(30)23-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,27)(H2,23,25,30)
InChIKeyNSVUXLSWVKEDHT-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.94
Rot. Bonds6

About 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea

1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea (PubChem CID 3663437) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
PubChem CID3663437
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC Name1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H19FN4O3S2/c22-18-8-4-5-9-19(18)26-31(28,29)17-12-10-16(11-13-17)20(27)24-25-21(30)23-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,27)(H2,23,25,30)
InChIKeyNSVUXLSWVKEDHT-UHFFFAOYSA-N
XLogP2.94
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.94
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-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea (CID 3663437) is 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
The InChIKey is NSVUXLSWVKEDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c22-18-8-4-5-9-19(18)26-31(28,29)17-12-10-16(11-13-17)20(27)24-25-21(30)23-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,27)(H2,23,25,30).
What are the key properties of 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea?
1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea has a molecular weight of 458.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 3663437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).