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

C15H14BrN3O2S — CID 135713482

IUPAC1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H14BrN3O2S/c1-21-13-8-11(16)7-10(14(13)20)9-17-19-15(22)18-12-5-3-2-4-6-12/h2-9,20H,1H3,(H2,18,19,22)/b17-9+
InChIKeyDYJYZJWQAJGFTB-RQZCQDPDSA-N
MW380.27 g/mol
LogP3.48
Rot. Bonds4

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

1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135713482) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID135713482
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(Br)cc(/C=N/NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H14BrN3O2S/c1-21-13-8-11(16)7-10(14(13)20)9-17-19-15(22)18-12-5-3-2-4-6-12/h2-9,20H,1H3,(H2,18,19,22)/b17-9+
InChIKeyDYJYZJWQAJGFTB-RQZCQDPDSA-N
XLogP3.48
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.48
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

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
5-Bromo-2-hydroxybenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 135478423
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 2803768
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea (CID 135713482) is 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea is COc1cc(Br)cc(/C=N/NC(=S)Nc2ccccc2)c1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is DYJYZJWQAJGFTB-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-21-13-8-11(16)7-10(14(13)20)9-17-19-15(22)18-12-5-3-2-4-6-12/h2-9,20H,1H3,(H2,18,19,22)/b17-9+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 380.27 g/mol, XLogP of 3.48, 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-phenylthiourea is sourced from PubChem (CID 135713482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).