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

C15H10ClF3N4O3S — CID 3494191

IUPAC1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C15H10ClF3N4O3S/c16-9-5-8(13(24)12(6-9)23(25)26)7-20-22-14(27)21-11-4-2-1-3-10(11)15(17,18)19/h1-7,24H,(H2,21,22,27)
InChIKeyZBUSFOHSRRJEFT-UHFFFAOYSA-N
MW418.78 g/mol
LogP4.29
Rot. Bonds4

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

1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 3494191) has the molecular formula C15H10ClF3N4O3S and a molecular weight of 418.78 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID3494191
Molecular FormulaC15H10ClF3N4O3S
Molecular Weight418.78 g/mol
Exact Mass418.01
IUPAC Name1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C15H10ClF3N4O3S/c16-9-5-8(13(24)12(6-9)23(25)26)7-20-22-14(27)21-11-4-2-1-3-10(11)15(17,18)19/h1-7,24H,(H2,21,22,27)
InChIKeyZBUSFOHSRRJEFT-UHFFFAOYSA-N
XLogP4.29
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 3494191) is 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1cc(Cl)cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZBUSFOHSRRJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O3S/c16-9-5-8(13(24)12(6-9)23(25)26)7-20-22-14(27)21-11-4-2-1-3-10(11)15(17,18)19/h1-7,24H,(H2,21,22,27).
What are the key properties of 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 418.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3494191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).