N-ethyl-3-phenyl-3-sulfanylidenepropanamide

C11H13NOS — CID 121218710

IUPACN-ethyl-3-phenyl-3-sulfanylidenepropanamide
SMILESCCNC(=O)CC(=S)c1ccccc1
InChIInChI=1S/C11H13NOS/c1-2-12-11(13)8-10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
InChIKeySOPKKPQZVUFCQC-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.93
Rot. Bonds4

About N-ethyl-3-phenyl-3-sulfanylidenepropanamide

N-ethyl-3-phenyl-3-sulfanylidenepropanamide (PubChem CID 121218710) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is N-ethyl-3-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound NameN-ethyl-3-phenyl-3-sulfanylidenepropanamide
PubChem CID121218710
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC NameN-ethyl-3-phenyl-3-sulfanylidenepropanamide
SMILESCCNC(=O)CC(=S)c1ccccc1
InChIInChI=1S/C11H13NOS/c1-2-12-11(13)8-10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
InChIKeySOPKKPQZVUFCQC-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of N-ethyl-3-phenyl-3-sulfanylidenepropanamide (CID 121218710) is N-ethyl-3-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for N-ethyl-3-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for N-ethyl-3-phenyl-3-sulfanylidenepropanamide is CCNC(=O)CC(=S)c1ccccc1.
What is the InChIKey of N-ethyl-3-phenyl-3-sulfanylidenepropanamide?
The InChIKey is SOPKKPQZVUFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-12-11(13)8-10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13).
What are the key properties of N-ethyl-3-phenyl-3-sulfanylidenepropanamide?
N-ethyl-3-phenyl-3-sulfanylidenepropanamide has a molecular weight of 207.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 121218710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).