1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C16H17BrN4O3S2 — CID 135684269

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C16H17BrN4O3S2/c1-21(2)26(23,24)14-5-3-4-13(9-14)19-16(25)20-18-10-11-8-12(17)6-7-15(11)22/h3-10,22H,1-2H3,(H2,19,20,25)/b18-10+
InChIKeyIPLPDWPFXQKVBM-VCHYOVAHSA-N
MW457.38 g/mol
LogP2.73
Rot. Bonds5

About 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 135684269) has the molecular formula C16H17BrN4O3S2 and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID135684269
Molecular FormulaC16H17BrN4O3S2
Molecular Weight457.38 g/mol
Exact Mass455.99
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C16H17BrN4O3S2/c1-21(2)26(23,24)14-5-3-4-13(9-14)19-16(25)20-18-10-11-8-12(17)6-7-15(11)22/h3-10,22H,1-2H3,(H2,19,20,25)/b18-10+
InChIKeyIPLPDWPFXQKVBM-VCHYOVAHSA-N
XLogP2.73
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 135684269) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is IPLPDWPFXQKVBM-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17BrN4O3S2/c1-21(2)26(23,24)14-5-3-4-13(9-14)19-16(25)20-18-10-11-8-12(17)6-7-15(11)22/h3-10,22H,1-2H3,(H2,19,20,25)/b18-10+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 457.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 135684269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).