1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea

C21H18BrN3OS — CID 56970998

IUPAC1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H18BrN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+
InChIKeyBJVZOBKQQHOALV-OEAKJJBVSA-N
MW440.37 g/mol
LogP5.87
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea

1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea (PubChem CID 56970998) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
PubChem CID56970998
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H18BrN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+
InChIKeyBJVZOBKQQHOALV-OEAKJJBVSA-N
XLogP5.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 71698871
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea (CID 56970998) is 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea is Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The InChIKey is BJVZOBKQQHOALV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea has a molecular weight of 440.37 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 56970998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).