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

C21H19F2N3O2S3 — CID 55353467

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C21H19F2N3O2S3/c1-26(17-7-3-2-4-8-17)31(27,28)19-9-5-6-16(14-19)25-21(29)24-15-10-12-18(13-11-15)30-20(22)23/h2-14,20H,1H3,(H2,24,25,29)
InChIKeyZTGBMSHFHGNUMV-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.64
Rot. Bonds7

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea (PubChem CID 55353467) has the molecular formula C21H19F2N3O2S3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea
PubChem CID55353467
Molecular FormulaC21H19F2N3O2S3
Molecular Weight479.60 g/mol
Exact Mass479.06
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C21H19F2N3O2S3/c1-26(17-7-3-2-4-8-17)31(27,28)19-9-5-6-16(14-19)25-21(29)24-15-10-12-18(13-11-15)30-20(22)23/h2-14,20H,1H3,(H2,24,25,29)
InChIKeyZTGBMSHFHGNUMV-UHFFFAOYSA-N
XLogP5.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
N-[4-(difluoromethylsulfanyl)phenyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26499284
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
N-[3-[methyl(phenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 17396939
1-[4-chloro-3-[(3-chlorophenyl)sulfamoyl]phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 3544385
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
3-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 25436428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea (CID 55353467) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is ZTGBMSHFHGNUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S3/c1-26(17-7-3-2-4-8-17)31(27,28)19-9-5-6-16(14-19)25-21(29)24-15-10-12-18(13-11-15)30-20(22)23/h2-14,20H,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 479.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 55353467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).