1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

C22H20BrN3O2S — CID 6878625

IUPAC1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-27-21-12-7-16(13-17(21)15-28-20-10-8-18(23)9-11-20)14-24-26-22(29)25-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14+
InChIKeyATGMQSJVJWROII-ZVHZXABRSA-N
MW470.39 g/mol
LogP5.36
Rot. Bonds7

About 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6878625) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID6878625
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-27-21-12-7-16(13-17(21)15-28-20-10-8-18(23)9-11-20)14-24-26-22(29)25-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14+
InChIKeyATGMQSJVJWROII-ZVHZXABRSA-N
XLogP5.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.36
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

(2E)-2-{3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6880341
(2E)-2-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6878981
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethoxyphenyl)methylideneamino]thiourea
CID 6901164
1-(2,6-Dimethylphenyl)-3-[(4-isoamoxybenzylidene)amino]thiourea
CID 6902907
1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 6903480
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56970553
1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56970554
1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56970996
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
CID 56970998
1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
CID 56971227
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (CID 6878625) is 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is ATGMQSJVJWROII-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-27-21-12-7-16(13-17(21)15-28-20-10-8-18(23)9-11-20)14-24-26-22(29)25-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14+.
What are the key properties of 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 470.39 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6878625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).