S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate

C15H22N2O2S — CID 144562574

IUPACS-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate
SMILESCCSC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H22N2O2S/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)
InChIKeyHOKTTZBYRPGVCY-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.59
Rot. Bonds8

About S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate

S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate (PubChem CID 144562574) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate
PubChem CID144562574
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameS-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate
SMILESCCSC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H22N2O2S/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)
InChIKeyHOKTTZBYRPGVCY-UHFFFAOYSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate?
The IUPAC name of S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate (CID 144562574) is S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate?
The canonical SMILES for S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate is CCSC(=O)NCCCC(=O)NCCc1ccccc1.
What is the InChIKey of S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate?
The InChIKey is HOKTTZBYRPGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19).
What are the key properties of S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate?
S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate has a molecular weight of 294.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamothioate is sourced from PubChem (CID 144562574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).