1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea

C21H18FN5O2S — CID 135800192

IUPAC1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cc(/N=N/c3ccccc3F)ccc2O)cc1
InChIInChI=1S/C21H18FN5O2S/c1-29-17-9-6-15(7-10-17)24-21(30)27-23-13-14-12-16(8-11-20(14)28)25-26-19-5-3-2-4-18(19)22/h2-13,28H,1H3,(H2,24,27,30)/b23-13+,26-25+
InChIKeyCCUNASBKLAWYNV-VKDWVBNMSA-N
MW423.47 g/mol
LogP5.28
Rot. Bonds6

About 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 135800192) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID135800192
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cc(/N=N/c3ccccc3F)ccc2O)cc1
InChIInChI=1S/C21H18FN5O2S/c1-29-17-9-6-15(7-10-17)24-21(30)27-23-13-14-12-16(8-11-20(14)28)25-26-19-5-3-2-4-18(19)22/h2-13,28H,1H3,(H2,24,27,30)/b23-13+,26-25+
InChIKeyCCUNASBKLAWYNV-VKDWVBNMSA-N
XLogP5.28
TPSA90.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.28
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-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 4075280
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 136683555
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
methyl N-[(Z)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
CID 135783700
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
CID 136901151
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 135800192) is 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C/c2cc(/N=N/c3ccccc3F)ccc2O)cc1.
What is the InChIKey of 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is CCUNASBKLAWYNV-VKDWVBNMSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-29-17-9-6-15(7-10-17)24-21(30)27-23-13-14-12-16(8-11-20(14)28)25-26-19-5-3-2-4-18(19)22/h2-13,28H,1H3,(H2,24,27,30)/b23-13+,26-25+.
What are the key properties of 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 423.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 135800192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).