ethyl N-(benzylcarbamothioylamino)carbamate

C11H15N3O2S — CID 2743858

IUPACethyl N-(benzylcarbamothioylamino)carbamate
SMILESCCOC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C11H15N3O2S/c1-2-16-11(15)14-13-10(17)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyLBGODALIOUXIRZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.31
Rot. Bonds3

About ethyl N-(benzylcarbamothioylamino)carbamate

ethyl N-(benzylcarbamothioylamino)carbamate (PubChem CID 2743858) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl N-(benzylcarbamothioylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(benzylcarbamothioylamino)carbamate
PubChem CID2743858
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl N-(benzylcarbamothioylamino)carbamate
SMILESCCOC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C11H15N3O2S/c1-2-16-11(15)14-13-10(17)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyLBGODALIOUXIRZ-UHFFFAOYSA-N
XLogP1.31
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(benzylcarbamothioylamino)carbamate?
The IUPAC name of ethyl N-(benzylcarbamothioylamino)carbamate (CID 2743858) is ethyl N-(benzylcarbamothioylamino)carbamate.
What is the SMILES notation for ethyl N-(benzylcarbamothioylamino)carbamate?
The canonical SMILES for ethyl N-(benzylcarbamothioylamino)carbamate is CCOC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of ethyl N-(benzylcarbamothioylamino)carbamate?
The InChIKey is LBGODALIOUXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-16-11(15)14-13-10(17)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15)(H2,12,13,17).
What are the key properties of ethyl N-(benzylcarbamothioylamino)carbamate?
ethyl N-(benzylcarbamothioylamino)carbamate has a molecular weight of 253.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(benzylcarbamothioylamino)carbamate is sourced from PubChem (CID 2743858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).