1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea

C18H18BrCl2N3O2S — CID 94851535

IUPAC1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C18H18BrCl2N3O2S/c1-3-22-18(27)24-23-9-11-6-14(19)17(16(7-11)25-2)26-10-12-4-5-13(20)8-15(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)/b23-9-
InChIKeyQPILTTKCWXEUNL-AQHIEDMUSA-N
MW491.24 g/mol
LogP5.16
Rot. Bonds7

About 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 94851535) has the molecular formula C18H18BrCl2N3O2S and a molecular weight of 491.24 g/mol. Its IUPAC name is 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID94851535
Molecular FormulaC18H18BrCl2N3O2S
Molecular Weight491.24 g/mol
Exact Mass488.97
IUPAC Name1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C18H18BrCl2N3O2S/c1-3-22-18(27)24-23-9-11-6-14(19)17(16(7-11)25-2)26-10-12-4-5-13(20)8-15(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)/b23-9-
InChIKeyQPILTTKCWXEUNL-AQHIEDMUSA-N
XLogP5.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.24
LogP ≤ 55.16
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-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944656
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4090706
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
N'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327
1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375763
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126373687
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333971

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea (CID 94851535) is 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is QPILTTKCWXEUNL-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H18BrCl2N3O2S/c1-3-22-18(27)24-23-9-11-6-14(19)17(16(7-11)25-2)26-10-12-4-5-13(20)8-15(12)21/h4-9H,3,10H2,1-2H3,(H2,22,24,27)/b23-9-.
What are the key properties of 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 491.24 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 94851535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).