1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C20H14Cl2F3N3O2S2 — CID 19680010

IUPAC1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H14Cl2F3N3O2S2/c21-13-9-14(22)11-17(10-13)28-32(29,30)18-6-4-15(5-7-18)26-19(31)27-16-3-1-2-12(8-16)20(23,24)25/h1-11,28H,(H2,26,27,31)
InChIKeyGQDKLTHBTJOJPG-UHFFFAOYSA-N
MW520.39 g/mol
LogP6.62
Rot. Bonds5

About 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19680010) has the molecular formula C20H14Cl2F3N3O2S2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19680010
Molecular FormulaC20H14Cl2F3N3O2S2
Molecular Weight520.39 g/mol
Exact Mass518.99
IUPAC Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H14Cl2F3N3O2S2/c21-13-9-14(22)11-17(10-13)28-32(29,30)18-6-4-15(5-7-18)26-19(31)27-16-3-1-2-12(8-16)20(23,24)25/h1-11,28H,(H2,26,27,31)
InChIKeyGQDKLTHBTJOJPG-UHFFFAOYSA-N
XLogP6.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 56.62
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-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19680010) is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GQDKLTHBTJOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O2S2/c21-13-9-14(22)11-17(10-13)28-32(29,30)18-6-4-15(5-7-18)26-19(31)27-16-3-1-2-12(8-16)20(23,24)25/h1-11,28H,(H2,26,27,31).
What are the key properties of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 520.39 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19680010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).