1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

C13H18FN3OS — CID 2798236

IUPAC1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C13H18FN3OS/c1-8(10-7-9(14)5-6-11(10)18)16-17-12(19)15-13(2,3)4/h5-7,18H,1-4H3,(H2,15,17,19)
InChIKeyWJFUTPUXEJRIHQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.52
Rot. Bonds2

About 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 2798236) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID2798236
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C13H18FN3OS/c1-8(10-7-9(14)5-6-11(10)18)16-17-12(19)15-13(2,3)4/h5-7,18H,1-4H3,(H2,15,17,19)
InChIKeyWJFUTPUXEJRIHQ-UHFFFAOYSA-N
XLogP2.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.52
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'}

Analyze 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]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-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 2798236) is 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is CC(=NNC(=S)NC(C)(C)C)c1cc(F)ccc1O.
What is the InChIKey of 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is WJFUTPUXEJRIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-8(10-7-9(14)5-6-11(10)18)16-17-12(19)15-13(2,3)4/h5-7,18H,1-4H3,(H2,15,17,19).
What are the key properties of 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 283.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 2798236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).