1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C17H20N4O4S2 — CID 135521510

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H20N4O4S2/c1-21(2)27(23,24)15-6-4-5-13(10-15)19-17(26)20-18-11-12-9-14(25-3)7-8-16(12)22/h4-11,22H,1-3H3,(H2,19,20,26)/b18-11+
InChIKeyOAWXPUNEXWVNEF-WOJGMQOQSA-N
MW408.51 g/mol
LogP1.97
Rot. Bonds6

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135521510) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID135521510
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H20N4O4S2/c1-21(2)27(23,24)15-6-4-5-13(10-15)19-17(26)20-18-11-12-9-14(25-3)7-8-16(12)22/h4-11,22H,1-3H3,(H2,19,20,26)/b18-11+
InChIKeyOAWXPUNEXWVNEF-WOJGMQOQSA-N
XLogP1.97
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 135521510) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is OAWXPUNEXWVNEF-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-21(2)27(23,24)15-6-4-5-13(10-15)19-17(26)20-18-11-12-9-14(25-3)7-8-16(12)22/h4-11,22H,1-3H3,(H2,19,20,26)/b18-11+.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 408.51 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135521510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).