1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C17H13F6N3O2S — CID 135854155

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F6N3O2S/c1-28-13-4-2-3-9(14(13)27)8-24-26-15(29)25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h2-8,27H,1H3,(H2,25,26,29)/b24-8-
InChIKeyGUZBALBZLCGTEM-GYRAYZOKSA-N
MW437.37 g/mol
LogP4.76
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135854155) has the molecular formula C17H13F6N3O2S and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135854155
Molecular FormulaC17H13F6N3O2S
Molecular Weight437.37 g/mol
Exact Mass437.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F6N3O2S/c1-28-13-4-2-3-9(14(13)27)8-24-26-15(29)25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h2-8,27H,1H3,(H2,25,26,29)/b24-8-
InChIKeyGUZBALBZLCGTEM-GYRAYZOKSA-N
XLogP4.76
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135854155) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is GUZBALBZLCGTEM-GYRAYZOKSA-N. The full InChI is InChI=1S/C17H13F6N3O2S/c1-28-13-4-2-3-9(14(13)27)8-24-26-15(29)25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h2-8,27H,1H3,(H2,25,26,29)/b24-8-.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 437.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135854155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).