[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea

C8H7Br2N3O2S — CID 141480265

IUPAC[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H7Br2N3O2S/c9-5-3(2-12-13-8(11)16)1-4(14)7(15)6(5)10/h1-2,14-15H,(H3,11,13,16)
InChIKeyGVOKXDKQLPKOHN-UHFFFAOYSA-N
MW369.04 g/mol
LogP1.79
Rot. Bonds2

About [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea

[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 141480265) has the molecular formula C8H7Br2N3O2S and a molecular weight of 369.04 g/mol. Its IUPAC name is [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID141480265
Molecular FormulaC8H7Br2N3O2S
Molecular Weight369.04 g/mol
Exact Mass366.86
IUPAC Name[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H7Br2N3O2S/c9-5-3(2-12-13-8(11)16)1-4(14)7(15)6(5)10/h1-2,14-15H,(H3,11,13,16)
InChIKeyGVOKXDKQLPKOHN-UHFFFAOYSA-N
XLogP1.79
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (CID 141480265) is [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is GVOKXDKQLPKOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3O2S/c9-5-3(2-12-13-8(11)16)1-4(14)7(15)6(5)10/h1-2,14-15H,(H3,11,13,16).
What are the key properties of [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 369.04 g/mol, XLogP of 1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 141480265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).