tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate

C12H18N2O2S — CID 102546552

IUPACtert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
SMILESCSc1ccc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)16-11(15)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyLAOHUAAEOKVJGJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate

tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate (PubChem CID 102546552) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
PubChem CID102546552
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nametert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
SMILESCSc1ccc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)16-11(15)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyLAOHUAAEOKVJGJ-UHFFFAOYSA-N
XLogP2.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[[6-(1-aminocyclopropyl)-3-pyridinyl]methyl]carbamate
CID 67390801
tert-butyl N-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]carbamate
CID 170765076
tert-butyl N-[[6-[butan-2-yl(methyl)amino]-3-pyridinyl]methyl]carbamate
CID 174275722
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
CID 146014726
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate (CID 102546552) is tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate is CSc1ccc(CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate?
The InChIKey is LAOHUAAEOKVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2,3)16-11(15)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate?
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate has a molecular weight of 254.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 102546552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).