N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide

C12H15FN2OS — CID 802662

IUPACN-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-12(2,3)10(16)15-11(17)14-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyHLIOUIMIFKCLQT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.68
Rot. Bonds1

About N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 802662) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID802662
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-12(2,3)10(16)15-11(17)14-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyHLIOUIMIFKCLQT-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 802662) is N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is HLIOUIMIFKCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-12(2,3)10(16)15-11(17)14-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H2,14,15,16,17).
What are the key properties of N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 254.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 802662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).