[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea

C17H18BrN3O2S — CID 19579484

IUPAC[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C17H18BrN3O2S/c1-22-15-9-13(11-20-21-17(19)24)14(18)10-16(15)23-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,24)/b20-11+
InChIKeyQTSHMXVYSGOTHN-RGVLZGJSSA-N
MW408.32 g/mol
LogP3.25
Rot. Bonds7

About [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea

[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea (PubChem CID 19579484) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
PubChem CID19579484
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCCc1ccccc1
InChIInChI=1S/C17H18BrN3O2S/c1-22-15-9-13(11-20-21-17(19)24)14(18)10-16(15)23-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,24)/b20-11+
InChIKeyQTSHMXVYSGOTHN-RGVLZGJSSA-N
XLogP3.25
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]urea
CID 19617566
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea (CID 19579484) is [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)c(Br)cc1OCCc1ccccc1.
What is the InChIKey of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is QTSHMXVYSGOTHN-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-22-15-9-13(11-20-21-17(19)24)14(18)10-16(15)23-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H3,19,21,24)/b20-11+.
What are the key properties of [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea?
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 408.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 19579484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).