1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea

C23H21Cl2N3O2S — CID 5053307

IUPAC1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCCOc1cc(C=NNC(=S)Nc2ccccc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N3O2S/c1-2-29-22-13-16(14-26-28-23(31)27-17-7-4-3-5-8-17)11-12-21(22)30-15-18-19(24)9-6-10-20(18)25/h3-14H,2,15H2,1H3,(H2,27,28,31)
InChIKeyATUCFVZLOZRXQI-UHFFFAOYSA-N
MW474.41 g/mol
LogP6.29
Rot. Bonds8

About 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea

1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 5053307) has the molecular formula C23H21Cl2N3O2S and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID5053307
Molecular FormulaC23H21Cl2N3O2S
Molecular Weight474.41 g/mol
Exact Mass473.07
IUPAC Name1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCCOc1cc(C=NNC(=S)Nc2ccccc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N3O2S/c1-2-29-22-13-16(14-26-28-23(31)27-17-7-4-3-5-8-17)11-12-21(22)30-15-18-19(24)9-6-10-20(18)25/h3-14H,2,15H2,1H3,(H2,27,28,31)
InChIKeyATUCFVZLOZRXQI-UHFFFAOYSA-N
XLogP6.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.29
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

1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 6872804
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]ethanol
CID 110507462
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 110509381
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6258926
1-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 22693913
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea (CID 5053307) is 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea is CCOc1cc(C=NNC(=S)Nc2ccccc2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is ATUCFVZLOZRXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2S/c1-2-29-22-13-16(14-26-28-23(31)27-17-7-4-3-5-8-17)11-12-21(22)30-15-18-19(24)9-6-10-20(18)25/h3-14H,2,15H2,1H3,(H2,27,28,31).
What are the key properties of 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea?
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 474.41 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 5053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).