2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide

C11H19F3N2OS — CID 115519819

IUPAC2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
SMILESCC(C)C(C(=O)NCCCCC(F)(F)F)C(N)=S
InChIInChI=1S/C11H19F3N2OS/c1-7(2)8(9(15)18)10(17)16-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyODSZONMESHXDIH-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.39
Rot. Bonds7

About 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide

2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide (PubChem CID 115519819) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
PubChem CID115519819
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
SMILESCC(C)C(C(=O)NCCCCC(F)(F)F)C(N)=S
InChIInChI=1S/C11H19F3N2OS/c1-7(2)8(9(15)18)10(17)16-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyODSZONMESHXDIH-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
2-carbamothioyl-N-(2,2-dimethylbutyl)-3-methylbutanamide
CID 103461803
2-amino-3-methyl-N-(5,5,5-trifluoropentyl)pentanamide
CID 113327482
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79550769
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-cyano-N-(5,5,5-trifluoropentyl)propanamide
CID 115491644
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
4-amino-2-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519191

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide (CID 115519819) is 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide is CC(C)C(C(=O)NCCCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide?
The InChIKey is ODSZONMESHXDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-7(2)8(9(15)18)10(17)16-6-4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide?
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide has a molecular weight of 284.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide is sourced from PubChem (CID 115519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).