3-methyl-N-(2-phenylethylcarbamothioyl)butanamide

C14H20N2OS — CID 2293911

IUPAC3-methyl-N-(2-phenylethylcarbamothioyl)butanamide
SMILESCC(C)CC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-11(2)10-13(17)16-14(18)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,15,16,17,18)
InChIKeyAEYFSOJBNMPDSP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.27
Rot. Bonds5

About 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide

3-methyl-N-(2-phenylethylcarbamothioyl)butanamide (PubChem CID 2293911) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(2-phenylethylcarbamothioyl)butanamide
PubChem CID2293911
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-methyl-N-(2-phenylethylcarbamothioyl)butanamide
SMILESCC(C)CC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-11(2)10-13(17)16-14(18)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,15,16,17,18)
InChIKeyAEYFSOJBNMPDSP-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-phenylethylcarbamothioyl)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 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide?
The IUPAC name of 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide (CID 2293911) is 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide.
What is the SMILES notation for 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide?
The canonical SMILES for 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide is CC(C)CC(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide?
The InChIKey is AEYFSOJBNMPDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11(2)10-13(17)16-14(18)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide?
3-methyl-N-(2-phenylethylcarbamothioyl)butanamide has a molecular weight of 264.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-phenylethylcarbamothioyl)butanamide is sourced from PubChem (CID 2293911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).