S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate

C9H19NO2S — CID 71370940

IUPACS-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
SMILESCCCN(CC(C)O)C(=O)SCC
InChIInChI=1S/C9H19NO2S/c1-4-6-10(7-8(3)11)9(12)13-5-2/h8,11H,4-7H2,1-3H3
InChIKeyXNFHBDFEWMILFR-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.95
Rot. Bonds5

About S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate

S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate (PubChem CID 71370940) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate.

Molecular Properties

Compound NameS-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
PubChem CID71370940
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameS-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
SMILESCCCN(CC(C)O)C(=O)SCC
InChIInChI=1S/C9H19NO2S/c1-4-6-10(7-8(3)11)9(12)13-5-2/h8,11H,4-7H2,1-3H3
InChIKeyXNFHBDFEWMILFR-UHFFFAOYSA-N
XLogP1.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate?
The IUPAC name of S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate (CID 71370940) is S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate.
What is the SMILES notation for S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate?
The canonical SMILES for S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate is CCCN(CC(C)O)C(=O)SCC.
What is the InChIKey of S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate?
The InChIKey is XNFHBDFEWMILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-6-10(7-8(3)11)9(12)13-5-2/h8,11H,4-7H2,1-3H3.
What are the key properties of S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate?
S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate has a molecular weight of 205.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate is sourced from PubChem (CID 71370940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).