N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide

C52H70F2N8O4S4 — CID 159472011

IUPACN-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide
SMILESCC(C)(C)NC(=S)NC(=O)Cc1cccc(F)c1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1F.CC(C)NC(=S)NC(=O)Cc1ccccc1.Cc1ccc(CC(=O)NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H20N2OS.2C13H17FN2OS.C12H16N2OS/c1-10-5-7-11(8-6-10)9-12(17)15-13(18)16-14(2,3)4;1-13(2,3)16-12(18)15-11(17)8-9-5-4-6-10(14)7-9;1-13(2,3)16-12(18)15-11(17)8-9-6-4-5-7-10(9)14;1-9(2)13-12(16)14-11(15)8-10-6-4-3-5-7-10/h5-8H,9H2,1-4H3,(H2,15,16,17,18);2*4-7H,8H2,1-3H3,(H2,15,16,17,18);3-7,9H,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyLVXQCZDBGLHVMT-UHFFFAOYSA-N
MW1037.45 g/mol
LogP8.27
Rot. Bonds9

About N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide

N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide (PubChem CID 159472011) has the molecular formula C52H70F2N8O4S4 and a molecular weight of 1037.45 g/mol. Its IUPAC name is N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide
PubChem CID159472011
Molecular FormulaC52H70F2N8O4S4
Molecular Weight1037.45 g/mol
Exact Mass1036.44
IUPAC NameN-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide
SMILESCC(C)(C)NC(=S)NC(=O)Cc1cccc(F)c1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1F.CC(C)NC(=S)NC(=O)Cc1ccccc1.Cc1ccc(CC(=O)NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H20N2OS.2C13H17FN2OS.C12H16N2OS/c1-10-5-7-11(8-6-10)9-12(17)15-13(18)16-14(2,3)4;1-13(2,3)16-12(18)15-11(17)8-9-5-4-6-10(14)7-9;1-13(2,3)16-12(18)15-11(17)8-9-6-4-5-7-10(9)14;1-9(2)13-12(16)14-11(15)8-10-6-4-3-5-7-10/h5-8H,9H2,1-4H3,(H2,15,16,17,18);2*4-7H,8H2,1-3H3,(H2,15,16,17,18);3-7,9H,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyLVXQCZDBGLHVMT-UHFFFAOYSA-N
XLogP8.27
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.45
LogP ≤ 58.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)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

N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
CID 161463574
ethane;2-(3-fluorophenyl)-N-(methylcarbamothioyl)acetamide
CID 143768641
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534
N-[2-(3-fluorophenyl)propan-2-yl]-2-phenylacetamide
CID 12790289
N-[(2-fluorophenyl)methylcarbamothioyl]propanamide;2-fluoropropane
CID 143468390
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43419046
N-(tert-butylcarbamothioyl)-2-(2-methoxyphenyl)acetamide
CID 88576704
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 39963780
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-2-hydroxy-2-phenylacetamide
CID 111432590
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
2-(3-fluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 78800383

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide?
The IUPAC name of N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide (CID 159472011) is N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide?
The canonical SMILES for N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide is CC(C)(C)NC(=S)NC(=O)Cc1cccc(F)c1.CC(C)(C)NC(=S)NC(=O)Cc1ccccc1F.CC(C)NC(=S)NC(=O)Cc1ccccc1.Cc1ccc(CC(=O)NC(=S)NC(C)(C)C)cc1.
What is the InChIKey of N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide?
The InChIKey is LVXQCZDBGLHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.2C13H17FN2OS.C12H16N2OS/c1-10-5-7-11(8-6-10)9-12(17)15-13(18)16-14(2,3)4;1-13(2,3)16-12(18)15-11(17)8-9-5-4-6-10(14)7-9;1-13(2,3)16-12(18)15-11(17)8-9-6-4-5-7-10(9)14;1-9(2)13-12(16)14-11(15)8-10-6-4-3-5-7-10/h5-8H,9H2,1-4H3,(H2,15,16,17,18);2*4-7H,8H2,1-3H3,(H2,15,16,17,18);3-7,9H,8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide?
N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide has a molecular weight of 1037.45 g/mol, XLogP of 8.27, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamothioyl)-2-(2-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(3-fluorophenyl)acetamide;N-(tert-butylcarbamothioyl)-2-(4-methylphenyl)acetamide;2-phenyl-N-(propan-2-ylcarbamothioyl)acetamide is sourced from PubChem (CID 159472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).