1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea

C15H14BrN3O2S — CID 135713483

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

About 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135713483) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID135713483
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H14BrN3O2S/c1-21-13-8-10(7-12(16)14(13)20)9-17-19-15(22)18-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,18,19,22)/b17-9+
InChIKeyZGSCMWJWYZRLKW-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_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
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135472954
3-Ethoxy-4-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135491239
2-bromo-6-methoxy-4-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135519998
2-bromo-6-methoxy-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]phenol;hydrochloride
CID 135520004
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
3,4-Dimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7636941
2-BR-4-(((3-Mercapto-5-(3-ME-PH)-4H-1,2,4-triazol-4-YL)imino)ME)-6-meo-phenol
CID 135630230

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea (CID 135713483) is 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea is COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1O.
What is the InChIKey of 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is ZGSCMWJWYZRLKW-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-21-13-8-10(7-12(16)14(13)20)9-17-19-15(22)18-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,18,19,22)/b17-9+.
What are the key properties of 1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3-bromo-4-hydroxy-5-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)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135713483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).