1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C16H13BrF3N3O2S — CID 2360130

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C16H13BrF3N3O2S/c1-25-13-7-9(6-11(17)14(13)24)8-21-23-15(26)22-12-5-3-2-4-10(12)16(18,19)20/h2-8,24H,1H3,(H2,22,23,26)
InChIKeyZZWYGJMHXBOQNV-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.50
Rot. Bonds4

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2360130) has the molecular formula C16H13BrF3N3O2S and a molecular weight of 448.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2360130
Molecular FormulaC16H13BrF3N3O2S
Molecular Weight448.26 g/mol
Exact Mass446.99
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C16H13BrF3N3O2S/c1-25-13-7-9(6-11(17)14(13)24)8-21-23-15(26)22-12-5-3-2-4-10(12)16(18,19)20/h2-8,24H,1H3,(H2,22,23,26)
InChIKeyZZWYGJMHXBOQNV-UHFFFAOYSA-N
XLogP4.50
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2360130) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is COc1cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZZWYGJMHXBOQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O2S/c1-25-13-7-9(6-11(17)14(13)24)8-21-23-15(26)22-12-5-3-2-4-10(12)16(18,19)20/h2-8,24H,1H3,(H2,22,23,26).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 448.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2360130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).