1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea

C14H13N3O3S — CID 136961633

IUPAC1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(O)c1O
InChIInChI=1S/C14H13N3O3S/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+
InChIKeyWEMDTHPAVGACGS-OVCLIPMQSA-N
MW303.34 g/mol
LogP2.12
Rot. Bonds3

About 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea

1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 136961633) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID136961633
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(O)c1O
InChIInChI=1S/C14H13N3O3S/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+
InChIKeyWEMDTHPAVGACGS-OVCLIPMQSA-N
XLogP2.12
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea (CID 136961633) is 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea is Oc1cc(/C=N/NC(=S)Nc2ccccc2)cc(O)c1O.
What is the InChIKey of 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is WEMDTHPAVGACGS-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H2,16,17,21)/b15-8+.
What are the key properties of 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea?
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 303.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136961633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).