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

C16H14Br2FN3O2S — CID 162666842

IUPAC1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C16H14Br2FN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyKSONUKIMFGJGMP-DNTJNYDQSA-N
MW491.18 g/mol
LogP4.69
Rot. Bonds5

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

1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 162666842) has the molecular formula C16H14Br2FN3O2S and a molecular weight of 491.18 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID162666842
Molecular FormulaC16H14Br2FN3O2S
Molecular Weight491.18 g/mol
Exact Mass488.92
IUPAC Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)c(Br)c(Br)c1OC
InChIInChI=1S/C16H14Br2FN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+
InChIKeyKSONUKIMFGJGMP-DNTJNYDQSA-N
XLogP4.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.18
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 162666842) is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)c(Br)c(Br)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is KSONUKIMFGJGMP-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14Br2FN3O2S/c1-23-12-7-9(13(17)14(18)15(12)24-2)8-20-22-16(25)21-11-5-3-10(19)4-6-11/h3-8H,1-2H3,(H2,21,22,25)/b20-8+.
What are the key properties of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 491.18 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 162666842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).