tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate

C18H20N2O2S — CID 177242058

IUPACtert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41Sc1ccccn1
InChIInChI=1S/C18H20N2O2S/c1-16(2,3)22-15(21)20-17-9-12-10(17)14-11(17)13(9)18(12,14)23-8-6-4-5-7-19-8/h4-7,9-14H,1-3H3,(H,20,21)
InChIKeyDJFVZIOMUWLFGU-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate

tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate (PubChem CID 177242058) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate
PubChem CID177242058
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nametert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41Sc1ccccn1
InChIInChI=1S/C18H20N2O2S/c1-16(2,3)22-15(21)20-17-9-12-10(17)14-11(17)13(9)18(12,14)23-8-6-4-5-7-19-8/h4-7,9-14H,1-3H3,(H,20,21)
InChIKeyDJFVZIOMUWLFGU-UHFFFAOYSA-N
XLogP2.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate?
The IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate (CID 177242058) is tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate is CC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41Sc1ccccn1.
What is the InChIKey of tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate?
The InChIKey is DJFVZIOMUWLFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-16(2,3)22-15(21)20-17-9-12-10(17)14-11(17)13(9)18(12,14)23-8-6-4-5-7-19-8/h4-7,9-14H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate?
tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate has a molecular weight of 328.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-pyridin-2-ylsulfanylcuban-1-yl)carbamate is sourced from PubChem (CID 177242058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).