1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

C12H16BrN3O2S — CID 135689950

IUPAC1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NC(C)C)c1O
InChIInChI=1S/C12H16BrN3O2S/c1-7(2)15-12(19)16-14-6-8-4-9(13)5-10(18-3)11(8)17/h4-7,17H,1-3H3,(H2,15,16,19)/b14-6+
InChIKeyLJFPEXPNPTTXID-MKMNVTDBSA-N
MW346.25 g/mol
LogP2.37
Rot. Bonds4

About 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 135689950) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID135689950
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)NC(C)C)c1O
InChIInChI=1S/C12H16BrN3O2S/c1-7(2)15-12(19)16-14-6-8-4-9(13)5-10(18-3)11(8)17/h4-7,17H,1-3H3,(H2,15,16,19)/b14-6+
InChIKeyLJFPEXPNPTTXID-MKMNVTDBSA-N
XLogP2.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.37
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-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
4-bromo-2-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4244298
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3947550
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135781803

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 135689950) is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is COc1cc(Br)cc(/C=N/NC(=S)NC(C)C)c1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is LJFPEXPNPTTXID-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-7(2)15-12(19)16-14-6-8-4-9(13)5-10(18-3)11(8)17/h4-7,17H,1-3H3,(H2,15,16,19)/b14-6+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 346.25 g/mol, XLogP of 2.37, 4 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-propan-2-ylthiourea is sourced from PubChem (CID 135689950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).