1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea

C14H9Br2F2N3OS — CID 2381202

IUPAC1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESOc1c(Br)cc(C=NNC(=S)Nc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C14H9Br2F2N3OS/c15-9-3-7(4-10(16)13(9)22)6-19-21-14(23)20-12-2-1-8(17)5-11(12)18/h1-6,22H,(H2,20,21,23)
InChIKeyIEOBKLSFJGDQAQ-UHFFFAOYSA-N
MW465.12 g/mol
LogP4.52
Rot. Bonds3

About 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea

1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2381202) has the molecular formula C14H9Br2F2N3OS and a molecular weight of 465.12 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2381202
Molecular FormulaC14H9Br2F2N3OS
Molecular Weight465.12 g/mol
Exact Mass462.88
IUPAC Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESOc1c(Br)cc(C=NNC(=S)Nc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C14H9Br2F2N3OS/c15-9-3-7(4-10(16)13(9)22)6-19-21-14(23)20-12-2-1-8(17)5-11(12)18/h1-6,22H,(H2,20,21,23)
InChIKeyIEOBKLSFJGDQAQ-UHFFFAOYSA-N
XLogP4.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.12
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea (CID 2381202) is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea is Oc1c(Br)cc(C=NNC(=S)Nc2ccc(F)cc2F)cc1Br.
What is the InChIKey of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is IEOBKLSFJGDQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2N3OS/c15-9-3-7(4-10(16)13(9)22)6-19-21-14(23)20-12-2-1-8(17)5-11(12)18/h1-6,22H,(H2,20,21,23).
What are the key properties of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 465.12 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2381202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).