N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide

C11H13FN2O3S2 — CID 104519330

IUPACN-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cccc(F)c1C(N)=S)S(C)(=O)=O
InChIInChI=1S/C11H13FN2O3S2/c1-6(19(2,16)17)11(15)14-8-5-3-4-7(12)9(8)10(13)18/h3-6H,1-2H3,(H2,13,18)(H,14,15)
InChIKeyMZJRLGVTENMVDH-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.83
Rot. Bonds4

About N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide

N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide (PubChem CID 104519330) has the molecular formula C11H13FN2O3S2 and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
PubChem CID104519330
Molecular FormulaC11H13FN2O3S2
Molecular Weight304.37 g/mol
Exact Mass304.04
IUPAC NameN-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cccc(F)c1C(N)=S)S(C)(=O)=O
InChIInChI=1S/C11H13FN2O3S2/c1-6(19(2,16)17)11(15)14-8-5-3-4-7(12)9(8)10(13)18/h3-6H,1-2H3,(H2,13,18)(H,14,15)
InChIKeyMZJRLGVTENMVDH-UHFFFAOYSA-N
XLogP0.83
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
CID 43581015
N-(2-carbamothioyl-3-fluorophenyl)-2-propylpentanamide
CID 82985432
N-(2-cyano-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 113234246
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637
1-(2-carbamothioyl-3-fluorophenyl)-3-(4-fluorophenyl)urea
CID 43581005
N-(2-carbamothioyl-3-fluorophenyl)-3-methylbenzamide
CID 43580937
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
CID 116658288
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide (CID 104519330) is N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide is CC(C(=O)Nc1cccc(F)c1C(N)=S)S(C)(=O)=O.
What is the InChIKey of N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide?
The InChIKey is MZJRLGVTENMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S2/c1-6(19(2,16)17)11(15)14-8-5-3-4-7(12)9(8)10(13)18/h3-6H,1-2H3,(H2,13,18)(H,14,15).
What are the key properties of N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide?
N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide has a molecular weight of 304.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 104519330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).