(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea

C23H20ClN3OS — CID 71593819

IUPAC(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESO=C(/N=C/c1ccc(Cl)cc1)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3OS/c24-18-12-10-17(11-13-18)16-26-23(28)25-14-5-15-27-19-6-1-3-8-21(19)29-22-9-4-2-7-20(22)27/h1-4,6-13,16H,5,14-15H2,(H,25,28)/b26-16+
InChIKeyDIGHERUQWMVEED-WGOQTCKBSA-N
MW421.95 g/mol
LogP6.16
Rot. Bonds5

About (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea

(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (PubChem CID 71593819) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.

Molecular Properties

Compound Name(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
PubChem CID71593819
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESO=C(/N=C/c1ccc(Cl)cc1)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H20ClN3OS/c24-18-12-10-17(11-13-18)16-26-23(28)25-14-5-15-27-19-6-1-3-8-21(19)29-22-9-4-2-7-20(22)27/h1-4,6-13,16H,5,14-15H2,(H,25,28)/b26-16+
InChIKeyDIGHERUQWMVEED-WGOQTCKBSA-N
XLogP6.16
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The IUPAC name of (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (CID 71593819) is (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.
What is the SMILES notation for (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The canonical SMILES for (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is O=C(/N=C/c1ccc(Cl)cc1)NCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The InChIKey is DIGHERUQWMVEED-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c24-18-12-10-17(11-13-18)16-26-23(28)25-14-5-15-27-19-6-1-3-8-21(19)29-22-9-4-2-7-20(22)27/h1-4,6-13,16H,5,14-15H2,(H,25,28)/b26-16+.
What are the key properties of (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea has a molecular weight of 421.95 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is sourced from PubChem (CID 71593819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).