2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide

C12H15FN2OS — CID 114291833

IUPAC2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccccc1F)C(N)=S
InChIInChI=1S/C12H15FN2OS/c1-3-12(2,10(14)17)11(16)15-9-7-5-4-6-8(9)13/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyZBXHYARRQWXVEE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds4

About 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide

2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide (PubChem CID 114291833) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
PubChem CID114291833
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccccc1F)C(N)=S
InChIInChI=1S/C12H15FN2OS/c1-3-12(2,10(14)17)11(16)15-9-7-5-4-6-8(9)13/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyZBXHYARRQWXVEE-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
2-carbamothioyl-2-methyl-N-pyrimidin-2-ylbutanamide
CID 114291865
N-(2-fluorophenyl)-2,2-dimethyl-N'-propylpropanediamide
CID 108957085
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
CID 114291848
N'-(2-fluorophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967144
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
CID 114292151
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide (CID 114291833) is 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1ccccc1F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide?
The InChIKey is ZBXHYARRQWXVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-3-12(2,10(14)17)11(16)15-9-7-5-4-6-8(9)13/h4-7H,3H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide?
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide has a molecular weight of 254.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide is sourced from PubChem (CID 114291833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).