1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea

C15H16BrN3O2S2 — CID 9237503

IUPAC1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1cc(NC(=S)Nc2cccc(Br)c2)ccc1C
InChIInChI=1S/C15H16BrN3O2S2/c1-10-6-7-13(9-14(10)23(20,21)17-2)19-15(22)18-12-5-3-4-11(16)8-12/h3-9,17H,1-2H3,(H2,18,19,22)
InChIKeyDYESSZPKXJVGPX-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.47
Rot. Bonds4

About 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea

1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea (PubChem CID 9237503) has the molecular formula C15H16BrN3O2S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
PubChem CID9237503
Molecular FormulaC15H16BrN3O2S2
Molecular Weight414.35 g/mol
Exact Mass412.99
IUPAC Name1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1cc(NC(=S)Nc2cccc(Br)c2)ccc1C
InChIInChI=1S/C15H16BrN3O2S2/c1-10-6-7-13(9-14(10)23(20,21)17-2)19-15(22)18-12-5-3-4-11(16)8-12/h3-9,17H,1-2H3,(H2,18,19,22)
InChIKeyDYESSZPKXJVGPX-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106995
2-(3-bromophenoxy)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9012584
5-[(3-bromophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717493
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
5-bromo-N-[4-methyl-3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 60646244
2-bromo-N-[4-methyl-3-(methylsulfamoyl)phenyl]furan-3-carboxamide
CID 106852863
2-amino-2-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 61265605
3-amino-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119270679
2,5-dimethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzamide
CID 9107157
N-[4-methyl-3-(methylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 78788592
[3-[(5-bromo-2-methylphenyl)sulfonylamino]phenyl]urea
CID 36511162

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea (CID 9237503) is 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea is CNS(=O)(=O)c1cc(NC(=S)Nc2cccc(Br)c2)ccc1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea?
The InChIKey is DYESSZPKXJVGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S2/c1-10-6-7-13(9-14(10)23(20,21)17-2)19-15(22)18-12-5-3-4-11(16)8-12/h3-9,17H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea?
1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea has a molecular weight of 414.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 9237503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).