1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C16H16BrN3O2S — CID 135731232

IUPAC1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NCc2ccccc2)c1O
InChIInChI=1S/C16H16BrN3O2S/c1-22-14-8-13(17)7-12(15(14)21)10-19-20-16(23)18-9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10+
InChIKeyCMEOCUGWRWEGNF-VXLYETTFSA-N
MW394.29 g/mol
LogP3.16
Rot. Bonds5

About 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135731232) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135731232
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NCc2ccccc2)c1O
InChIInChI=1S/C16H16BrN3O2S/c1-22-14-8-13(17)7-12(15(14)21)10-19-20-16(23)18-9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10+
InChIKeyCMEOCUGWRWEGNF-VXLYETTFSA-N
XLogP3.16
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.16
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

1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135689950
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3947550
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 135804145
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176236
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135731232) is 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cc(Br)cc(/C=N/NC(=S)NCc2ccccc2)c1O.
What is the InChIKey of 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is CMEOCUGWRWEGNF-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-22-14-8-13(17)7-12(15(14)21)10-19-20-16(23)18-9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10+.
What are the key properties of 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 394.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).