2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide

C14H21FN2OS — CID 115368138

IUPAC2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(CCO)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H21FN2OS/c1-3-10(4-2)17(7-8-18)11-5-6-12(14(16)19)13(15)9-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyCCVMPAOBLYKKNH-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.45
Rot. Bonds7

About 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide

2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide (PubChem CID 115368138) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
PubChem CID115368138
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(CCO)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H21FN2OS/c1-3-10(4-2)17(7-8-18)11-5-6-12(14(16)19)13(15)9-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyCCVMPAOBLYKKNH-UHFFFAOYSA-N
XLogP2.45
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
2-(3-amino-5-fluoro-N-pentan-3-ylanilino)ethanol
CID 54993190
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide (CID 115368138) is 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide is CCC(CC)N(CCO)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
The InChIKey is CCVMPAOBLYKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-3-10(4-2)17(7-8-18)11-5-6-12(14(16)19)13(15)9-11/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide?
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide has a molecular weight of 284.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 115368138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).