2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

C11H19F3N2OS — CID 113270592

IUPAC2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C11H19F3N2OS/c1-4-6-16(7-11(12,13)14)9(17)10(3,5-2)8(15)18/h4-7H2,1-3H3,(H2,15,18)
InChIKeyQDWBNFGOFVEGGG-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.49
Rot. Bonds6

About 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 113270592) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID113270592
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C11H19F3N2OS/c1-4-6-16(7-11(12,13)14)9(17)10(3,5-2)8(15)18/h4-7H2,1-3H3,(H2,15,18)
InChIKeyQDWBNFGOFVEGGG-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (CID 113270592) is 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is CCCN(CC(F)(F)F)C(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is QDWBNFGOFVEGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-4-6-16(7-11(12,13)14)9(17)10(3,5-2)8(15)18/h4-7H2,1-3H3,(H2,15,18).
What are the key properties of 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 284.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 113270592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).