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

C24H23N3O2S — CID 71593843

IUPAC(1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCOc1ccc(/C=N/C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H23N3O2S/c1-29-19-13-11-18(12-14-19)17-26-24(28)25-15-6-16-27-20-7-2-4-9-22(20)30-23-10-5-3-8-21(23)27/h2-5,7-14,17H,6,15-16H2,1H3,(H,25,28)/b26-17+
InChIKeyYGLDQNYITHPGKY-YZSQISJMSA-N
MW417.53 g/mol
LogP5.52
Rot. Bonds6

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

(1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (PubChem CID 71593843) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.

Molecular Properties

Compound Name(1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
PubChem CID71593843
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCOc1ccc(/C=N/C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H23N3O2S/c1-29-19-13-11-18(12-14-19)17-26-24(28)25-15-6-16-27-20-7-2-4-9-22(20)30-23-10-5-3-8-21(23)27/h2-5,7-14,17H,6,15-16H2,1H3,(H,25,28)/b26-17+
InChIKeyYGLDQNYITHPGKY-YZSQISJMSA-N
XLogP5.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The IUPAC name of (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (CID 71593843) is (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.
What is the SMILES notation for (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The canonical SMILES for (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is COc1ccc(/C=N/C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The InChIKey is YGLDQNYITHPGKY-YZSQISJMSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-29-19-13-11-18(12-14-19)17-26-24(28)25-15-6-16-27-20-7-2-4-9-22(20)30-23-10-5-3-8-21(23)27/h2-5,7-14,17H,6,15-16H2,1H3,(H,25,28)/b26-17+.
What are the key properties of (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
(1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea has a molecular weight of 417.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is sourced from PubChem (CID 71593843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).