(1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea

C24H23N3O2S — CID 71593690

IUPAC(1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCOc1ccccc1/C=N/C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H23N3O2S/c1-29-21-12-5-2-9-18(21)17-26-24(28)25-15-8-16-27-19-10-3-6-13-22(19)30-23-14-7-4-11-20(23)27/h2-7,9-14,17H,8,15-16H2,1H3,(H,25,28)/b26-17+
InChIKeySFAFQAGFXIUBJR-YZSQISJMSA-N
MW417.53 g/mol
LogP5.52
Rot. Bonds6

About (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea

(1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (PubChem CID 71593690) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.

Molecular Properties

Compound Name(1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
PubChem CID71593690
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCOc1ccccc1/C=N/C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H23N3O2S/c1-29-21-12-5-2-9-18(21)17-26-24(28)25-15-8-16-27-19-10-3-6-13-22(19)30-23-14-7-4-11-20(23)27/h2-7,9-14,17H,8,15-16H2,1H3,(H,25,28)/b26-17+
InChIKeySFAFQAGFXIUBJR-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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Related Compounds

(1E)-1-[(4-chlorophenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea
CID 71593819
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
CID 1416921
4-methoxy-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119731855
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
N-(4-phenothiazin-10-ylbutyl)methanesulfonamide
CID 11078573
1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea
CID 71331106
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55621722
4-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55652135
2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
CID 71593944
1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 55679725

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The IUPAC name of (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea (CID 71593690) is (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea.
What is the SMILES notation for (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The canonical SMILES for (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is COc1ccccc1/C=N/C(=O)NCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
The InChIKey is SFAFQAGFXIUBJR-YZSQISJMSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-29-21-12-5-2-9-18(21)17-26-24(28)25-15-8-16-27-19-10-3-6-13-22(19)30-23-14-7-4-11-20(23)27/h2-7,9-14,17H,8,15-16H2,1H3,(H,25,28)/b26-17+.
What are the key properties of (1E)-1-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea?
(1E)-1-[(2-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-[(2-methoxyphenyl)methylidene]-3-(3-phenothiazin-10-ylpropyl)urea is sourced from PubChem (CID 71593690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).