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

C14H11Br2N3O2S — CID 162665563

IUPAC1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C14H11Br2N3O2S/c15-11-8(6-10(20)13(21)12(11)16)7-17-19-14(22)18-9-4-2-1-3-5-9/h1-7,20-21H,(H2,18,19,22)/b17-7+
InChIKeySDSOYNRDSIBNOF-REZTVBANSA-N
MW445.14 g/mol
LogP3.94
Rot. Bonds3

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

1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 162665563) has the molecular formula C14H11Br2N3O2S and a molecular weight of 445.14 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID162665563
Molecular FormulaC14H11Br2N3O2S
Molecular Weight445.14 g/mol
Exact Mass442.89
IUPAC Name1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C14H11Br2N3O2S/c15-11-8(6-10(20)13(21)12(11)16)7-17-19-14(22)18-9-4-2-1-3-5-9/h1-7,20-21H,(H2,18,19,22)/b17-7+
InChIKeySDSOYNRDSIBNOF-REZTVBANSA-N
XLogP3.94
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
CID 136786868
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-[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110341446
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135713483
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 162643032
1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162643135
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 162666842
5-Bromo-2-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560363
(2E)-2-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-N-phenylhydrazinecarbothioamide
CID 135713482
1-[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2360130
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
CID 2381202

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 162665563) is 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is Oc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)c(Br)c1O.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is SDSOYNRDSIBNOF-REZTVBANSA-N. The full InChI is InChI=1S/C14H11Br2N3O2S/c15-11-8(6-10(20)13(21)12(11)16)7-17-19-14(22)18-9-4-2-1-3-5-9/h1-7,20-21H,(H2,18,19,22)/b17-7+.
What are the key properties of 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 445.14 g/mol, XLogP of 3.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 162665563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).