2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide

C14H20N2OS — CID 2294260

IUPAC2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide
SMILESCC(C)(C)C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-14(2,3)12(17)16-13(18)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,16,17,18)
InChIKeyJOVWKOHVYHAYJP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.27
Rot. Bonds3

About 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide

2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide (PubChem CID 2294260) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide
PubChem CID2294260
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide
SMILESCC(C)(C)C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-14(2,3)12(17)16-13(18)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,16,17,18)
InChIKeyJOVWKOHVYHAYJP-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide (CID 2294260) is 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide is CC(C)(C)C(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide?
The InChIKey is JOVWKOHVYHAYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(2,3)12(17)16-13(18)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide?
2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide has a molecular weight of 264.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-phenylethylcarbamothioyl)propanamide is sourced from PubChem (CID 2294260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).