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

C9H9Br2N3O2S — CID 135851175

IUPAC[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O
InChIInChI=1S/C9H9Br2N3O2S/c1-16-5-2-4(3-13-14-9(12)17)6(10)7(11)8(5)15/h2-3,15H,1H3,(H3,12,14,17)/b13-3+
InChIKeyDCYAFJGJCMOOSL-QLKAYGNNSA-N
MW383.07 g/mol
LogP2.09
Rot. Bonds3

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

[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135851175) has the molecular formula C9H9Br2N3O2S and a molecular weight of 383.07 g/mol. Its IUPAC name is [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID135851175
Molecular FormulaC9H9Br2N3O2S
Molecular Weight383.07 g/mol
Exact Mass380.88
IUPAC Name[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O
InChIInChI=1S/C9H9Br2N3O2S/c1-16-5-2-4(3-13-14-9(12)17)6(10)7(11)8(5)15/h2-3,15H,1H3,(H3,12,14,17)/b13-3+
InChIKeyDCYAFJGJCMOOSL-QLKAYGNNSA-N
XLogP2.09
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.07
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-2-(2,3-dibromo-4,5-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 19617626
(E)-2-bromo-4-(((3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135623349
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea
CID 135445514
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-hydroxyurea
CID 135544572
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-methylthiourea
CID 9553071
[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 9703917
[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 19617520
[(E)-(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]thiourea
CID 19618027
[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate
CID 19618040
[(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-4,5-dihydroxyphenyl)methylideneamino]thiourea
CID 162671815

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 135851175) is [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1O.
What is the InChIKey of [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is DCYAFJGJCMOOSL-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H9Br2N3O2S/c1-16-5-2-4(3-13-14-9(12)17)6(10)7(11)8(5)15/h2-3,15H,1H3,(H3,12,14,17)/b13-3+.
What are the key properties of [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 383.07 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135851175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).