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

C22H20BrN3O3S — CID 162662775

IUPAC1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc(Br)c1OC
InChIInChI=1S/C22H20BrN3O3S/c1-27-20-13-15(12-19(23)21(20)28-2)14-24-26-22(30)25-16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,25,26,30)/b24-14+
InChIKeyYRVIIPVTULFMKM-ZVHZXABRSA-N
MW486.39 g/mol
LogP5.58
Rot. Bonds7

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

1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea (PubChem CID 162662775) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
PubChem CID162662775
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc(Br)c1OC
InChIInChI=1S/C22H20BrN3O3S/c1-27-20-13-15(12-19(23)21(20)28-2)14-24-26-22(30)25-16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,25,26,30)/b24-14+
InChIKeyYRVIIPVTULFMKM-ZVHZXABRSA-N
XLogP5.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea (CID 162662775) is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc(Br)c1OC.
What is the InChIKey of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is YRVIIPVTULFMKM-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-27-20-13-15(12-19(23)21(20)28-2)14-24-26-22(30)25-16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-14H,1-2H3,(H2,25,26,30)/b24-14+.
What are the key properties of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea?
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 486.39 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 162662775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).