diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride

C13H21ClN2OS — CID 3033562

IUPACdiethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=S)Nc1ccccc1.[Cl-]
InChIInChI=1S/C13H20N2OS.ClH/c1-3-15(4-2)10-11-16-13(17)14-12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H,14,17);1H
InChIKeyYRQMSGGBXQWTSN-UHFFFAOYSA-N
MW288.84 g/mol
LogP-1.67
Rot. Bonds6

About diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride

diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride (PubChem CID 3033562) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride
PubChem CID3033562
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Namediethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=S)Nc1ccccc1.[Cl-]
InChIInChI=1S/C13H20N2OS.ClH/c1-3-15(4-2)10-11-16-13(17)14-12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H,14,17);1H
InChIKeyYRQMSGGBXQWTSN-UHFFFAOYSA-N
XLogP-1.67
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 5-1.67
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 diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride?
The IUPAC name of diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride (CID 3033562) is diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride is CC[NH+](CC)CCOC(=S)Nc1ccccc1.[Cl-].
What is the InChIKey of diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride?
The InChIKey is YRQMSGGBXQWTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-3-15(4-2)10-11-16-13(17)14-12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H,14,17);1H.
What are the key properties of diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride?
diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride has a molecular weight of 288.84 g/mol, XLogP of -1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(phenylcarbamothioyloxy)ethyl]azanium chloride is sourced from PubChem (CID 3033562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).