1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea

C22H19Br2N3O3S — CID 162667887

IUPAC1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C22H19Br2N3O3S/c1-28-18-12-14(19(23)20(24)21(18)29-2)13-25-27-22(31)26-15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,26,27,31)/b25-13+
InChIKeyZMHDWLNNISDMGL-DHRITJCHSA-N
MW565.29 g/mol
LogP6.34
Rot. Bonds7

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

1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea (PubChem CID 162667887) has the molecular formula C22H19Br2N3O3S and a molecular weight of 565.29 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
PubChem CID162667887
Molecular FormulaC22H19Br2N3O3S
Molecular Weight565.29 g/mol
Exact Mass562.95
IUPAC Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C22H19Br2N3O3S/c1-28-18-12-14(19(23)20(24)21(18)29-2)13-25-27-22(31)26-15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,26,27,31)/b25-13+
InChIKeyZMHDWLNNISDMGL-DHRITJCHSA-N
XLogP6.34
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94846398
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea (CID 162667887) is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(Br)c(Br)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is ZMHDWLNNISDMGL-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19Br2N3O3S/c1-28-18-12-14(19(23)20(24)21(18)29-2)13-25-27-22(31)26-15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,26,27,31)/b25-13+.
What are the key properties of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 565.29 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 162667887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).