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

C14H12BrN3O2S — CID 162673151

IUPAC1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O
InChIInChI=1S/C14H12BrN3O2S/c15-11-6-9(7-12(19)13(11)20)8-16-18-14(21)17-10-4-2-1-3-5-10/h1-8,19-20H,(H2,17,18,21)/b16-8+
InChIKeyYCCDQLNDHQUPOI-LZYBPNLTSA-N
MW366.24 g/mol
LogP3.18
Rot. Bonds3

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

1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 162673151) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID162673151
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O
InChIInChI=1S/C14H12BrN3O2S/c15-11-6-9(7-12(19)13(11)20)8-16-18-14(21)17-10-4-2-1-3-5-10/h1-8,19-20H,(H2,17,18,21)/b16-8+
InChIKeyYCCDQLNDHQUPOI-LZYBPNLTSA-N
XLogP3.18
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.18
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

1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136027060
3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
CID 136786868
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
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
5-Bromo-2-hydroxybenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 135478423
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
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135713483
1-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162643135
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 162643213
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 162676898

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 162673151) is 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is Oc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O.
What is the InChIKey of 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is YCCDQLNDHQUPOI-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-11-6-9(7-12(19)13(11)20)8-16-18-14(21)17-10-4-2-1-3-5-10/h1-8,19-20H,(H2,17,18,21)/b16-8+.
What are the key properties of 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 366.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 162673151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).