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

C14H11Cl2N3OS — CID 162674606

IUPAC1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-11-6-5-10(7-12(11)16)18-14(21)19-17-8-9-3-1-2-4-13(9)20/h1-8,20H,(H2,18,19,21)/b17-8+
InChIKeyLNHQNLWOGMNUAD-CAOOACKPSA-N
MW340.24 g/mol
LogP4.02
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 162674606) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID162674606
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-11-6-5-10(7-12(11)16)18-14(21)19-17-8-9-3-1-2-4-13(9)20/h1-8,20H,(H2,18,19,21)/b17-8+
InChIKeyLNHQNLWOGMNUAD-CAOOACKPSA-N
XLogP4.02
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 162674606) is 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is LNHQNLWOGMNUAD-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c15-11-6-5-10(7-12(11)16)18-14(21)19-17-8-9-3-1-2-4-13(9)20/h1-8,20H,(H2,18,19,21)/b17-8+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 340.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 162674606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).