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

C14H11Cl2N3O3S — CID 135615371

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c(O)c1O
InChIInChI=1S/C14H11Cl2N3O3S/c15-8-2-3-10(9(16)5-8)18-14(23)19-17-6-7-1-4-11(20)13(22)12(7)21/h1-6,20-22H,(H2,18,19,23)/b17-6+
InChIKeyHVWDAKPOOPSNLQ-UBKPWBPPSA-N
MW372.23 g/mol
LogP3.43
Rot. Bonds3

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

1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135615371) has the molecular formula C14H11Cl2N3O3S and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID135615371
Molecular FormulaC14H11Cl2N3O3S
Molecular Weight372.23 g/mol
Exact Mass370.99
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c(O)c1O
InChIInChI=1S/C14H11Cl2N3O3S/c15-8-2-3-10(9(16)5-8)18-14(23)19-17-6-7-1-4-11(20)13(22)12(7)21/h1-6,20-22H,(H2,18,19,23)/b17-6+
InChIKeyHVWDAKPOOPSNLQ-UBKPWBPPSA-N
XLogP3.43
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 135615371) is 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c(O)c1O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is HVWDAKPOOPSNLQ-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3S/c15-8-2-3-10(9(16)5-8)18-14(23)19-17-6-7-1-4-11(20)13(22)12(7)21/h1-6,20-22H,(H2,18,19,23)/b17-6+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 372.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135615371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).