tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate

C15H23N3O2S — CID 2795717

IUPACtert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)17-10-9-16-13(21)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyGLSSRIHSCPGISQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate

tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate (PubChem CID 2795717) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate
PubChem CID2795717
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)17-10-9-16-13(21)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyGLSSRIHSCPGISQ-UHFFFAOYSA-N
XLogP2.18
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate (CID 2795717) is tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate?
The InChIKey is GLSSRIHSCPGISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)17-10-9-16-13(21)18-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19)(H2,16,18,21).
What are the key properties of tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate?
tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate has a molecular weight of 309.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate is sourced from PubChem (CID 2795717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).