1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

C20H15Cl2F2N3O2S3 — CID 3544385

IUPAC1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1cc(NC(=S)Nc2ccc(SC(F)F)cc2)ccc1Cl
InChIInChI=1S/C20H15Cl2F2N3O2S3/c21-12-2-1-3-15(10-12)27-32(28,29)18-11-14(6-9-17(18)22)26-20(30)25-13-4-7-16(8-5-13)31-19(23)24/h1-11,19,27H,(H2,25,26,30)
InChIKeySWOAXJVWBBBAQA-UHFFFAOYSA-N
MW534.46 g/mol
LogP6.92
Rot. Bonds7

About 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 3544385) has the molecular formula C20H15Cl2F2N3O2S3 and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID3544385
Molecular FormulaC20H15Cl2F2N3O2S3
Molecular Weight534.46 g/mol
Exact Mass532.97
IUPAC Name1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1cc(NC(=S)Nc2ccc(SC(F)F)cc2)ccc1Cl
InChIInChI=1S/C20H15Cl2F2N3O2S3/c21-12-2-1-3-15(10-12)27-32(28,29)18-11-14(6-9-17(18)22)26-20(30)25-13-4-7-16(8-5-13)31-19(23)24/h1-11,19,27H,(H2,25,26,30)
InChIKeySWOAXJVWBBBAQA-UHFFFAOYSA-N
XLogP6.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3861332
1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea
CID 55353467
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 25048632
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
N-(4-carbamoylphenyl)-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
CID 24640884
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-phenylsulfanylpropanamide
CID 132673976
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968
2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 30284577
N-[4-[[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]phenyl]acetamide
CID 26979177
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 4025966
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 3544385) is 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is O=S(=O)(Nc1cccc(Cl)c1)c1cc(NC(=S)Nc2ccc(SC(F)F)cc2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is SWOAXJVWBBBAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N3O2S3/c21-12-2-1-3-15(10-12)27-32(28,29)18-11-14(6-9-17(18)22)26-20(30)25-13-4-7-16(8-5-13)31-19(23)24/h1-11,19,27H,(H2,25,26,30).
What are the key properties of 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 534.46 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 3544385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).