1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea

C19H21FIN3O2S — CID 126378055

IUPAC1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C19H21FIN3O2S/c1-3-22-19(27)24-23-11-14-9-16(21)18(17(10-14)25-4-2)26-12-13-5-7-15(20)8-6-13/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11-
InChIKeySTVFGLLAWSMUJK-KSEXSDGBSA-N
MW501.37 g/mol
LogP4.23
Rot. Bonds8

About 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126378055) has the molecular formula C19H21FIN3O2S and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
PubChem CID126378055
Molecular FormulaC19H21FIN3O2S
Molecular Weight501.37 g/mol
Exact Mass501.04
IUPAC Name1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C19H21FIN3O2S/c1-3-22-19(27)24-23-11-14-9-16(21)18(17(10-14)25-4-2)26-12-13-5-7-15(20)8-6-13/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11-
InChIKeySTVFGLLAWSMUJK-KSEXSDGBSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375619
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126239386
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193677
1-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223346
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4002096

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea (CID 126378055) is 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is STVFGLLAWSMUJK-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H21FIN3O2S/c1-3-22-19(27)24-23-11-14-9-16(21)18(17(10-14)25-4-2)26-12-13-5-7-15(20)8-6-13/h5-11H,3-4,12H2,1-2H3,(H2,22,24,27)/b23-11-.
What are the key properties of 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 501.37 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126378055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).