tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate

C13H17N3O2S — CID 155632111

IUPACtert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cnc1N=C=S
InChIInChI=1S/C13H17N3O2S/c1-9-6-10(7-14-11(9)15-8-19)16(5)12(17)18-13(2,3)4/h6-7H,1-5H3
InChIKeyMTQSQEVHKYUDME-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate

tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate (PubChem CID 155632111) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate
PubChem CID155632111
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nametert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cnc1N=C=S
InChIInChI=1S/C13H17N3O2S/c1-9-6-10(7-14-11(9)15-8-19)16(5)12(17)18-13(2,3)4/h6-7H,1-5H3
InChIKeyMTQSQEVHKYUDME-UHFFFAOYSA-N
XLogP3.50
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 155632108
tert-butyl N-[4-(2-hydroxyethyl)-3,5-dimethylphenyl]-N-methylcarbamate
CID 118480309
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
tert-butyl N-methyl-N-[3-(4-methylbenzoyl)phenyl]carbamate
CID 155465071
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
CID 118905606
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate (CID 155632111) is tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)cnc1N=C=S.
What is the InChIKey of tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate?
The InChIKey is MTQSQEVHKYUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-6-10(7-14-11(9)15-8-19)16(5)12(17)18-13(2,3)4/h6-7H,1-5H3.
What are the key properties of tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate?
tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate has a molecular weight of 279.37 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-isothiocyanato-5-methyl-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 155632111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).