1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

C22H19F2N3O2S — CID 6880341

IUPAC1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-28-20-9-7-15(13-25-27-22(30)26-18-5-3-2-4-6-18)11-16(20)14-29-21-10-8-17(23)12-19(21)24/h2-13H,14H2,1H3,(H2,26,27,30)/b25-13+
InChIKeyJWLFCUTXESSEDM-DHRITJCHSA-N
MW427.48 g/mol
LogP4.87
Rot. Bonds7

About 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6880341) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID6880341
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-28-20-9-7-15(13-25-27-22(30)26-18-5-3-2-4-6-18)11-16(20)14-29-21-10-8-17(23)12-19(21)24/h2-13H,14H2,1H3,(H2,26,27,30)/b25-13+
InChIKeyJWLFCUTXESSEDM-DHRITJCHSA-N
XLogP4.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
(2E)-2-{3-[(4-bromophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6878625
(2E)-2-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6878981
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
(2E)-2-(4-ethoxybenzylidene)-N-phenylhydrazinecarboxamide
CID 9556778
4-[2-(Anilinocarbonothioyl)carbonohydrazonoyl]phenyl acetate
CID 5349230
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
CID 6901164
1-(2-methoxyphenyl)-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
CID 6905203
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6902281
1-phenyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]urea
CID 5332482
1-[(3,4-Dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 2725195
1-(2,6-Dimethylphenyl)-3-[(4-isoamoxybenzylidene)amino]thiourea
CID 6902907

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (CID 6880341) is 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F.
What is the InChIKey of 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is JWLFCUTXESSEDM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-28-20-9-7-15(13-25-27-22(30)26-18-5-3-2-4-6-18)11-16(20)14-29-21-10-8-17(23)12-19(21)24/h2-13H,14H2,1H3,(H2,26,27,30)/b25-13+.
What are the key properties of 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 427.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).