1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea

C14H10Br2FN3OS — CID 135550887

IUPAC1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H10Br2FN3OS/c15-9-4-8(13(21)12(16)5-9)7-18-20-14(22)19-11-3-1-2-10(17)6-11/h1-7,21H,(H2,19,20,22)/b18-7+
InChIKeySZAKTDARNBTQJH-CNHKJKLMSA-N
MW447.13 g/mol
LogP4.38
Rot. Bonds3

About 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea

1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea (PubChem CID 135550887) has the molecular formula C14H10Br2FN3OS and a molecular weight of 447.13 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea
PubChem CID135550887
Molecular FormulaC14H10Br2FN3OS
Molecular Weight447.13 g/mol
Exact Mass444.89
IUPAC Name1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea
SMILESOc1c(Br)cc(Br)cc1/C=N/NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H10Br2FN3OS/c15-9-4-8(13(21)12(16)5-9)7-18-20-14(22)19-11-3-1-2-10(17)6-11/h1-7,21H,(H2,19,20,22)/b18-7+
InChIKeySZAKTDARNBTQJH-CNHKJKLMSA-N
XLogP4.38
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.13
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
N-(4-bromophenyl)-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135554311
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea (CID 135550887) is 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea is Oc1c(Br)cc(Br)cc1/C=N/NC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea?
The InChIKey is SZAKTDARNBTQJH-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H10Br2FN3OS/c15-9-4-8(13(21)12(16)5-9)7-18-20-14(22)19-11-3-1-2-10(17)6-11/h1-7,21H,(H2,19,20,22)/b18-7+.
What are the key properties of 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea?
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea has a molecular weight of 447.13 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 135550887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).