S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate

C13H15NO2S2 — CID 10731546

IUPACS-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate
SMILESCCSC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-17-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,16H,3H2,1-2H3
InChIKeyCWGREEAQEADPFR-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.53
Rot. Bonds3

About S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate

S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate (PubChem CID 10731546) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameS-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate
PubChem CID10731546
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC NameS-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate
SMILESCCSC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-17-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,16H,3H2,1-2H3
InChIKeyCWGREEAQEADPFR-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate?
The IUPAC name of S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate (CID 10731546) is S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate.
What is the SMILES notation for S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate?
The canonical SMILES for S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate is CCSC(=O)N(O)C(C)c1cc2ccccc2s1.
What is the InChIKey of S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate?
The InChIKey is CWGREEAQEADPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-3-17-13(15)14(16)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,16H,3H2,1-2H3.
What are the key properties of S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate?
S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate has a molecular weight of 281.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[1-(1-benzothiophen-2-yl)ethyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 10731546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).