1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea

C16H14BrCl2N3O2S — CID 6884747

IUPAC1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
SMILESCOc1cc(OC)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H14BrCl2N3O2S/c1-23-14-7-15(24-2)11(17)5-9(14)8-20-22-16(25)21-13-4-3-10(18)6-12(13)19/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyRBGICDSSYONQDB-DNTJNYDQSA-N
MW463.18 g/mol
LogP5.09
Rot. Bonds5

About 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea

1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 6884747) has the molecular formula C16H14BrCl2N3O2S and a molecular weight of 463.18 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
PubChem CID6884747
Molecular FormulaC16H14BrCl2N3O2S
Molecular Weight463.18 g/mol
Exact Mass460.94
IUPAC Name1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
SMILESCOc1cc(OC)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H14BrCl2N3O2S/c1-23-14-7-15(24-2)11(17)5-9(14)8-20-22-16(25)21-13-4-3-10(18)6-12(13)19/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyRBGICDSSYONQDB-DNTJNYDQSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.18
LogP ≤ 55.09
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-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
N-(2,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 5230712
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea (CID 6884747) is 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea is COc1cc(OC)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is RBGICDSSYONQDB-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14BrCl2N3O2S/c1-23-14-7-15(24-2)11(17)5-9(14)8-20-22-16(25)21-13-4-3-10(18)6-12(13)19/h3-8H,1-2H3,(H2,21,22,25)/b20-8+.
What are the key properties of 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea?
1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 463.18 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 6884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).