1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C16H18N4O5S2 — CID 135691086

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H18N4O5S2/c1-20(2)27(24,25)12-5-3-4-11(8-12)18-16(26)19-17-9-10-6-7-13(21)15(23)14(10)22/h3-9,21-23H,1-2H3,(H2,18,19,26)/b17-9+
InChIKeyRWYUEZZUMCZNTB-RQZCQDPDSA-N
MW410.48 g/mol
LogP1.37
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135691086) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID135691086
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H18N4O5S2/c1-20(2)27(24,25)12-5-3-4-11(8-12)18-16(26)19-17-9-10-6-7-13(21)15(23)14(10)22/h3-9,21-23H,1-2H3,(H2,18,19,26)/b17-9+
InChIKeyRWYUEZZUMCZNTB-RQZCQDPDSA-N
XLogP1.37
TPSA134.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135521510
1-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 135676268
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 9630101
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135401313
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
CID 135521436
1-phenyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136245024
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
Hydrazinecarbothioamide, N-(2-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804056
Hydrazinecarbothioamide, N-(3-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804057
Hydrazinecarbothioamide, N-(4-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804058
Hydrazinecarbothioamide, N-phenyl-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804059
1-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136224143

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 135691086) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RWYUEZZUMCZNTB-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c1-20(2)27(24,25)12-5-3-4-11(8-12)18-16(26)19-17-9-10-6-7-13(21)15(23)14(10)22/h3-9,21-23H,1-2H3,(H2,18,19,26)/b17-9+.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 410.48 g/mol, XLogP of 1.37, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135691086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).