1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea

C15H13Br2N3O2S — CID 162643135

IUPAC1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C15H13Br2N3O2S/c1-22-11-7-9(12(16)13(17)14(11)21)8-18-20-15(23)19-10-5-3-2-4-6-10/h2-8,21H,1H3,(H2,19,20,23)/b18-8+
InChIKeyYPCKOKPHPGFHCD-QGMBQPNBSA-N
MW459.16 g/mol
LogP4.25
Rot. Bonds4

About 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 162643135) has the molecular formula C15H13Br2N3O2S and a molecular weight of 459.16 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID162643135
Molecular FormulaC15H13Br2N3O2S
Molecular Weight459.16 g/mol
Exact Mass456.91
IUPAC Name1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C15H13Br2N3O2S/c1-22-11-7-9(12(16)13(17)14(11)21)8-18-20-15(23)19-10-5-3-2-4-6-10/h2-8,21H,1H3,(H2,19,20,23)/b18-8+
InChIKeyYPCKOKPHPGFHCD-QGMBQPNBSA-N
XLogP4.25
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.16
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
3-Ethoxy-4-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135491239
1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665563
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665998
1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 162673151
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
1-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 9616239
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 9704011
1-[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110341446
4-Hydroxy-3-methoxybenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
CID 135472953
1-[[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-(4-methylphenyl)thiourea
CID 135490424

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea (CID 162643135) is 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea is COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is YPCKOKPHPGFHCD-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13Br2N3O2S/c1-22-11-7-9(12(16)13(17)14(11)21)8-18-20-15(23)19-10-5-3-2-4-6-10/h2-8,21H,1H3,(H2,19,20,23)/b18-8+.
What are the key properties of 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 459.16 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 162643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).