1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

C16H12Cl2F3N3OS — CID 135854175

IUPAC1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H12Cl2F3N3OS/c1-8(12-6-10(17)7-13(18)14(12)25)23-24-15(26)22-11-4-2-3-9(5-11)16(19,20)21/h2-7,25H,1H3,(H2,22,24,26)/b23-8-
InChIKeyAOFVAJLQPOUSIG-NYAPKIOYSA-N
MW422.26 g/mol
LogP5.43
Rot. Bonds3

About 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 135854175) has the molecular formula C16H12Cl2F3N3OS and a molecular weight of 422.26 g/mol. Its IUPAC name is 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID135854175
Molecular FormulaC16H12Cl2F3N3OS
Molecular Weight422.26 g/mol
Exact Mass421.00
IUPAC Name1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H12Cl2F3N3OS/c1-8(12-6-10(17)7-13(18)14(12)25)23-24-15(26)22-11-4-2-3-9(5-11)16(19,20)21/h2-7,25H,1H3,(H2,22,24,26)/b23-8-
InChIKeyAOFVAJLQPOUSIG-NYAPKIOYSA-N
XLogP5.43
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 137104459
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2803900
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135745499
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-hydroxy-3-methylbenzamide
CID 137138457
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 135676383

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 135854175) is 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is C/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is AOFVAJLQPOUSIG-NYAPKIOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3OS/c1-8(12-6-10(17)7-13(18)14(12)25)23-24-15(26)22-11-4-2-3-9(5-11)16(19,20)21/h2-7,25H,1H3,(H2,22,24,26)/b23-8-.
What are the key properties of 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 422.26 g/mol, XLogP of 5.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).