1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C19H22IN3O2S — CID 3642879

IUPAC1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2ccc(I)cc2)c(OCC)c1
InChIInChI=1S/C19H22IN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)
InChIKeyXOFADNHPXSTOMT-UHFFFAOYSA-N
MW483.38 g/mol
LogP4.09
Rot. Bonds8

About 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 3642879) has the molecular formula C19H22IN3O2S and a molecular weight of 483.38 g/mol. Its IUPAC name is 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID3642879
Molecular FormulaC19H22IN3O2S
Molecular Weight483.38 g/mol
Exact Mass483.05
IUPAC Name1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2ccc(I)cc2)c(OCC)c1
InChIInChI=1S/C19H22IN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26)
InChIKeyXOFADNHPXSTOMT-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 54.09
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-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 3642879) is 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1ccc(OCc2ccc(I)cc2)c(OCC)c1.
What is the InChIKey of 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is XOFADNHPXSTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O2S/c1-3-21-19(26)23-22-12-15-7-10-17(18(11-15)24-4-2)25-13-14-5-8-16(20)9-6-14/h5-12H,3-4,13H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 483.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3642879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).