[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C9H10BrN3O2S — CID 168535620

IUPAC[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(O)cc1Br
InChIInChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)7(14)3-6(8)10/h2-4,14H,1H3,(H3,11,13,16)
InChIKeyCXHKWUBVMNPEOP-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.33
Rot. Bonds3

About [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168535620) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID168535620
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(O)cc1Br
InChIInChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)7(14)3-6(8)10/h2-4,14H,1H3,(H3,11,13,16)
InChIKeyCXHKWUBVMNPEOP-UHFFFAOYSA-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': 'hzone_phenol_A(479)', '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-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
[(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 168535716
[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
[(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168534816

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 168535620) is [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(N)=S)c(O)cc1Br.
What is the InChIKey of [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is CXHKWUBVMNPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)7(14)3-6(8)10/h2-4,14H,1H3,(H3,11,13,16).
What are the key properties of [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
[(4-bromo-2-hydroxy-5-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 [(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).