[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea

C17H17BrClN3O2S — CID 6872579

IUPAC[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17BrClN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(18)16(15)24-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25)/b21-9+
InChIKeyRYBPCYGIVRWBDI-ZVBGSRNCSA-N
MW442.77 g/mol
LogP4.25
Rot. Bonds7

About [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea (PubChem CID 6872579) has the molecular formula C17H17BrClN3O2S and a molecular weight of 442.77 g/mol. Its IUPAC name is [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
PubChem CID6872579
Molecular FormulaC17H17BrClN3O2S
Molecular Weight442.77 g/mol
Exact Mass440.99
IUPAC Name[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H17BrClN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(18)16(15)24-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25)/b21-9+
InChIKeyRYBPCYGIVRWBDI-ZVBGSRNCSA-N
XLogP4.25
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.77
LogP ≤ 54.25
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'}

Analyze [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
(2R)-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152996
2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126386466

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea (CID 6872579) is [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea is CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea?
The InChIKey is RYBPCYGIVRWBDI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H17BrClN3O2S/c1-2-23-15-8-12(9-21-22-17(20)25)7-14(18)16(15)24-10-11-3-5-13(19)6-4-11/h3-9H,2,10H2,1H3,(H3,20,22,25)/b21-9+.
What are the key properties of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea?
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea has a molecular weight of 442.77 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 6872579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).