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

C11H17F3N2OS — CID 113270591

IUPAC2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=S
InChIInChI=1S/C11H17F3N2OS/c1-3-10(2,8(15)18)9(17)16(7-4-5-7)6-11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyYWMNJDBIVKFCQJ-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.24
Rot. Bonds5

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

2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 113270591) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID113270591
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=S
InChIInChI=1S/C11H17F3N2OS/c1-3-10(2,8(15)18)9(17)16(7-4-5-7)6-11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,18)
InChIKeyYWMNJDBIVKFCQJ-UHFFFAOYSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 113270591) is 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(C)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YWMNJDBIVKFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-3-10(2,8(15)18)9(17)16(7-4-5-7)6-11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,18).
What are the key properties of 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 282.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-cyclopropyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 113270591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).