4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide

C13H19FN2OS — CID 79377057

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2OS/c1-4-16(8-13(2,3)17)11-6-5-9(12(15)18)7-10(11)14/h5-7,17H,4,8H2,1-3H3,(H2,15,18)
InChIKeyVCEWCANEPGQGMX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.06
Rot. Bonds5

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 79377057) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID79377057
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2OS/c1-4-16(8-13(2,3)17)11-6-5-9(12(15)18)7-10(11)14/h5-7,17H,4,8H2,1-3H3,(H2,15,18)
InChIKeyVCEWCANEPGQGMX-UHFFFAOYSA-N
XLogP2.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide 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 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide (CID 79377057) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide is CCN(CC(C)(C)O)c1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is VCEWCANEPGQGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-4-16(8-13(2,3)17)11-6-5-9(12(15)18)7-10(11)14/h5-7,17H,4,8H2,1-3H3,(H2,15,18).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 270.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 79377057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).