2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide

C11H14FN3OS — CID 107115327

IUPAC2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(N)=O)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C11H14FN3OS/c1-15(6-9(13)16)5-7-3-2-4-8(10(7)12)11(14)17/h2-4H,5-6H2,1H3,(H2,13,16)(H2,14,17)
InChIKeyPNLDSNLKFHWDRX-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.38
Rot. Bonds5

About 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide

2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 107115327) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
PubChem CID107115327
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(N)=O)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C11H14FN3OS/c1-15(6-9(13)16)5-7-3-2-4-8(10(7)12)11(14)17/h2-4H,5-6H2,1H3,(H2,13,16)(H2,14,17)
InChIKeyPNLDSNLKFHWDRX-UHFFFAOYSA-N
XLogP0.38
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide 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-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
ethane;2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 142212202
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115437
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115742
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 107113368

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide (CID 107115327) is 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide is CN(CC(N)=O)Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is PNLDSNLKFHWDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-15(6-9(13)16)5-7-3-2-4-8(10(7)12)11(14)17/h2-4H,5-6H2,1H3,(H2,13,16)(H2,14,17).
What are the key properties of 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide?
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 255.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 107115327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).