[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

C9H10BrN3O2S — CID 110341441

IUPAC[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)c(Br)c1O
InChIInChI=1S/C9H10BrN3O2S/c1-15-6-3-2-5(7(10)8(6)14)4-12-13-9(11)16/h2-4,14H,1H3,(H3,11,13,16)/b12-4+
InChIKeyJKGRXTMWNNZCTH-UUILKARUSA-N
MW304.17 g/mol
LogP1.33
Rot. Bonds3

About [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 110341441) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID110341441
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)c(Br)c1O
InChIInChI=1S/C9H10BrN3O2S/c1-15-6-3-2-5(7(10)8(6)14)4-12-13-9(11)16/h2-4,14H,1H3,(H3,11,13,16)/b12-4+
InChIKeyJKGRXTMWNNZCTH-UUILKARUSA-N
XLogP1.33
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.33
H-Bond Donors ≤ 53
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 [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (CID 110341441) is [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N/NC(N)=S)c(Br)c1O.
What is the InChIKey of [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is JKGRXTMWNNZCTH-UUILKARUSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-15-6-3-2-5(7(10)8(6)14)4-12-13-9(11)16/h2-4,14H,1H3,(H3,11,13,16)/b12-4+.
What are the key properties of [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 304.17 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110341441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).