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

C8H7Br2N3O2S — CID 162671815

IUPAC[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(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)/b12-2+
InChIKeyGVOKXDKQLPKOHN-SWGQDTFXSA-N
MW369.04 g/mol
LogP1.79
Rot. Bonds2

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

[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 162671815) has the molecular formula C8H7Br2N3O2S and a molecular weight of 369.04 g/mol. Its IUPAC name is [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID162671815
Molecular FormulaC8H7Br2N3O2S
Molecular Weight369.04 g/mol
Exact Mass366.86
IUPAC Name[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(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)/b12-2+
InChIKeyGVOKXDKQLPKOHN-SWGQDTFXSA-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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Related Compounds

(E)-2-(2,3-dibromo-4,5-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 19617626
[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 110341441
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851175
[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
CID 162675935
[(2,3-Dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 57363077
[(2,3-Dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
CID 141480265
4-[(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 1087256
(3-Bromo-4-hydroxy-5-methoxyphenyl)methylidene-(carbamothioylamino)azanium
CID 1638726
[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 1638727
[(3-Bromo-4,5-dihydroxyphenyl)methylideneamino]urea
CID 4265274
1-[(2,3-Dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4646977

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (CID 162671815) is [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is GVOKXDKQLPKOHN-SWGQDTFXSA-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)/b12-2+.
What are the key properties of [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
[(E)-(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 [(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 162671815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).