1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C16H16N4O2S2 — CID 8614863

IUPAC1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N4O2S2/c1-20(2)24(21,22)15-8-4-7-14(10-15)19-16(23)18-13-6-3-5-12(9-13)11-17/h3-10H,1-2H3,(H2,18,19,23)
InChIKeyOTCXKZMXMJRYMY-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 8614863) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID8614863
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N4O2S2/c1-20(2)24(21,22)15-8-4-7-14(10-15)19-16(23)18-13-6-3-5-12(9-13)11-17/h3-10H,1-2H3,(H2,18,19,23)
InChIKeyOTCXKZMXMJRYMY-UHFFFAOYSA-N
XLogP2.62
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.62
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-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
2-chloro-N-(3-cyanophenyl)-5-(dimethylsulfamoyl)benzamide
CID 2707587
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
CID 4964813

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 8614863) is 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is OTCXKZMXMJRYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-20(2)24(21,22)15-8-4-7-14(10-15)19-16(23)18-13-6-3-5-12(9-13)11-17/h3-10H,1-2H3,(H2,18,19,23).
What are the key properties of 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 360.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 8614863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).