1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea

C15H11ClF3N3OS — CID 2730393

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H11ClF3N3OS/c16-11-6-5-10(15(17,18)19)7-12(11)21-14(24)22-20-8-9-3-1-2-4-13(9)23/h1-8,23H,(H2,21,22,24)
InChIKeyCLPMGIKPQBWUHB-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.38
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 2730393) has the molecular formula C15H11ClF3N3OS and a molecular weight of 373.79 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID2730393
Molecular FormulaC15H11ClF3N3OS
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H11ClF3N3OS/c16-11-6-5-10(15(17,18)19)7-12(11)21-14(24)22-20-8-9-3-1-2-4-13(9)23/h1-8,23H,(H2,21,22,24)
InChIKeyCLPMGIKPQBWUHB-UHFFFAOYSA-N
XLogP4.38
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea (CID 2730393) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is CLPMGIKPQBWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3OS/c16-11-6-5-10(15(17,18)19)7-12(11)21-14(24)22-20-8-9-3-1-2-4-13(9)23/h1-8,23H,(H2,21,22,24).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 373.79 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2730393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).