2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide

C12H14ClFN2OS — CID 113270498

IUPAC2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(Cl)ccc1F)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-3-12(2,10(15)18)11(17)16-9-6-7(13)4-5-8(9)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyHUNZWAGDZQIQSZ-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.12
Rot. Bonds4

About 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide

2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide (PubChem CID 113270498) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
PubChem CID113270498
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.77 g/mol
Exact Mass288.05
IUPAC Name2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(Cl)ccc1F)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-3-12(2,10(15)18)11(17)16-9-6-7(13)4-5-8(9)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyHUNZWAGDZQIQSZ-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.12
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-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
CID 114292151
3-amino-N-(5-chloro-2-fluorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919373
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
CID 113270436
3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 81270751
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
N-(2-fluoro-5-sulfamoylphenyl)-2,2-dimethylbutanamide
CID 62677323
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
CID 114291848

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide (CID 113270498) is 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1cc(Cl)ccc1F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide?
The InChIKey is HUNZWAGDZQIQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-3-12(2,10(15)18)11(17)16-9-6-7(13)4-5-8(9)14/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide?
2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide has a molecular weight of 288.77 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide is sourced from PubChem (CID 113270498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).