1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

C22H21N5O2S — CID 136689084

IUPAC1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-18-6-4-3-5-7-18/h3-14,28H,1-2H3,(H2,24,27,30)/b23-14+,26-25+
InChIKeyXFQVVONBOACZMR-HRRUJZEASA-N
MW419.51 g/mol
LogP5.45
Rot. Bonds6

About 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 136689084) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID136689084
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-18-6-4-3-5-7-18/h3-14,28H,1-2H3,(H2,24,27,30)/b23-14+,26-25+
InChIKeyXFQVVONBOACZMR-HRRUJZEASA-N
XLogP5.45
TPSA90.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-(2-methoxy-5-methylphenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 17299667
2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 136879582
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
CID 135429988
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135731060
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 136689084) is 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is COc1cc(/N=N/c2ccccc2)cc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is XFQVVONBOACZMR-HRRUJZEASA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-18-6-4-3-5-7-18/h3-14,28H,1-2H3,(H2,24,27,30)/b23-14+,26-25+.
What are the key properties of 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 419.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 136689084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).