[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea

C17H17ClIN3O2S — CID 5026063

IUPAC[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClIN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(19)16(15)24-10-11-3-5-13(18)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25)
InChIKeyJHFNCJJAUDGRGP-UHFFFAOYSA-N
MW489.77 g/mol
LogP4.09
Rot. Bonds7

About [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea

[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea (PubChem CID 5026063) has the molecular formula C17H17ClIN3O2S and a molecular weight of 489.77 g/mol. Its IUPAC name is [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
PubChem CID5026063
Molecular FormulaC17H17ClIN3O2S
Molecular Weight489.77 g/mol
Exact Mass488.98
IUPAC Name[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClIN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(19)16(15)24-10-11-3-5-13(18)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25)
InChIKeyJHFNCJJAUDGRGP-UHFFFAOYSA-N
XLogP4.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.77
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

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
CID 6872579
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533896
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine
CID 135699769
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea (CID 5026063) is [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea is CCOc1cc(C=NNC(N)=S)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea?
The InChIKey is JHFNCJJAUDGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(19)16(15)24-10-11-3-5-13(18)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25).
What are the key properties of [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea?
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea has a molecular weight of 489.77 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea is sourced from PubChem (CID 5026063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).