1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C15H15Cl2N3O2S2 — CID 3962779

IUPAC1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H15Cl2N3O2S2/c1-20(2)24(21,22)12-5-3-4-10(8-12)18-15(23)19-11-6-7-13(16)14(17)9-11/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyAKNWGQAREHXKET-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.05
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 3962779) has the molecular formula C15H15Cl2N3O2S2 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID3962779
Molecular FormulaC15H15Cl2N3O2S2
Molecular Weight404.34 g/mol
Exact Mass403.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H15Cl2N3O2S2/c1-20(2)24(21,22)12-5-3-4-10(8-12)18-15(23)19-11-6-7-13(16)14(17)9-11/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyAKNWGQAREHXKET-UHFFFAOYSA-N
XLogP4.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
2-(3,4-dichloroanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 9098781
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-[3-(dimethylsulfamoyl)phenyl]-3-(1H-indazol-6-yl)thiourea
CID 4235162
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
3,6-dichloro-N-[3-(dimethylsulfamoyl)phenyl]pyridine-2-carboxamide
CID 26721473
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 3962779) is 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is AKNWGQAREHXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2S2/c1-20(2)24(21,22)12-5-3-4-10(8-12)18-15(23)19-11-6-7-13(16)14(17)9-11/h3-9H,1-2H3,(H2,18,19,23).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 404.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 3962779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).