[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C9H10BrN3O2S — CID 135851173

IUPAC[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)cc1O
InChIInChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16)/b12-4+
InChIKeyPRDVDCYSCPGQKZ-UUILKARUSA-N
MW304.17 g/mol
LogP1.33
Rot. Bonds3

About [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135851173) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID135851173
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)cc1O
InChIInChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16)/b12-4+
InChIKeyPRDVDCYSCPGQKZ-UUILKARUSA-N
XLogP1.33
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.33
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'}

Analyze [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
CID 19579484
4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
CID 164566061
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 135851173) is [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)c(Br)cc1O.
What is the InChIKey of [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is PRDVDCYSCPGQKZ-UUILKARUSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16)/b12-4+.
What are the key properties of [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 304.17 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135851173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).