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

C14H13ClFN3O2S2 — CID 19680083

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFN3O2S2/c1-17-23(20,21)11-5-2-9(3-6-11)18-14(22)19-10-4-7-13(16)12(15)8-10/h2-8,17H,1H3,(H2,18,19,22)
InChIKeySNRUWXKHLKOODD-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.20
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea (PubChem CID 19680083) has the molecular formula C14H13ClFN3O2S2 and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
PubChem CID19680083
Molecular FormulaC14H13ClFN3O2S2
Molecular Weight373.86 g/mol
Exact Mass373.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFN3O2S2/c1-17-23(20,21)11-5-2-9(3-6-11)18-14(22)19-10-4-7-13(16)12(15)8-10/h2-8,17H,1H3,(H2,18,19,22)
InChIKeySNRUWXKHLKOODD-UHFFFAOYSA-N
XLogP3.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.20
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-(methylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea (CID 19680083) is 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea is CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The InChIKey is SNRUWXKHLKOODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2S2/c1-17-23(20,21)11-5-2-9(3-6-11)18-14(22)19-10-4-7-13(16)12(15)8-10/h2-8,17H,1H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea has a molecular weight of 373.86 g/mol, XLogP of 3.20, 4 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-(methylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19680083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).