1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea

C15H15ClFN3O2S2 — CID 2206496

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
SMILESCCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H15ClFN3O2S2/c1-2-18-24(21,22)12-6-3-10(4-7-12)19-15(23)20-11-5-8-14(17)13(16)9-11/h3-9,18H,2H2,1H3,(H2,19,20,23)
InChIKeyFQHUOILZFMDHOJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea (PubChem CID 2206496) has the molecular formula C15H15ClFN3O2S2 and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
PubChem CID2206496
Molecular FormulaC15H15ClFN3O2S2
Molecular Weight387.89 g/mol
Exact Mass387.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
SMILESCCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H15ClFN3O2S2/c1-2-18-24(21,22)12-6-3-10(4-7-12)19-15(23)20-11-5-8-14(17)13(16)9-11/h3-9,18H,2H2,1H3,(H2,19,20,23)
InChIKeyFQHUOILZFMDHOJ-UHFFFAOYSA-N
XLogP3.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.59
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-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea (CID 2206496) is 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea is CCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
The InChIKey is FQHUOILZFMDHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S2/c1-2-18-24(21,22)12-6-3-10(4-7-12)19-15(23)20-11-5-8-14(17)13(16)9-11/h3-9,18H,2H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea has a molecular weight of 387.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2206496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).