1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea

C13H18BrN3O2S — CID 135445514

IUPAC1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H18BrN3O2S/c1-13(2,3)16-12(20)17-15-7-8-5-9(14)6-10(19-4)11(8)18/h5-7,18H,1-4H3,(H2,16,17,20)/b15-7+
InChIKeyHGUWWLNMHNQZEW-VIZOYTHASA-N
MW360.28 g/mol
LogP2.76
Rot. Bonds3

About 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea

1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea (PubChem CID 135445514) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea
PubChem CID135445514
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H18BrN3O2S/c1-13(2,3)16-12(20)17-15-7-8-5-9(14)6-10(19-4)11(8)18/h5-7,18H,1-4H3,(H2,16,17,20)/b15-7+
InChIKeyHGUWWLNMHNQZEW-VIZOYTHASA-N
XLogP2.76
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea (CID 135445514) is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea is COc1cc(Br)cc(/C=N/NC(=S)NC(C)(C)C)c1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea?
The InChIKey is HGUWWLNMHNQZEW-VIZOYTHASA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-13(2,3)16-12(20)17-15-7-8-5-9(14)6-10(19-4)11(8)18/h5-7,18H,1-4H3,(H2,16,17,20)/b15-7+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea?
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea has a molecular weight of 360.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-tert-butylthiourea is sourced from PubChem (CID 135445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).