tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate

C14H22N2O2S — CID 13199803

IUPACtert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
SMILESCc1cc(=S)cc(C)n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10-8-12(19)9-11(2)16(10)7-6-15-13(17)18-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,17)
InChIKeyUTBPEXBYBUTIMQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate

tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate (PubChem CID 13199803) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
PubChem CID13199803
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
SMILESCc1cc(=S)cc(C)n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-10-8-12(19)9-11(2)16(10)7-6-15-13(17)18-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,17)
InChIKeyUTBPEXBYBUTIMQ-UHFFFAOYSA-N
XLogP3.36
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate (CID 13199803) is tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate is Cc1cc(=S)cc(C)n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate?
The InChIKey is UTBPEXBYBUTIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-8-12(19)9-11(2)16(10)7-6-15-13(17)18-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 13199803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).