tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate

C12H16N2O2S — CID 138736248

IUPACtert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C#N)c1ccsc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14(4)10(7-13)9-5-6-17-8-9/h5-6,8,10H,1-4H3
InChIKeyLZKQUABKOMWOFG-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate

tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate (PubChem CID 138736248) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate
PubChem CID138736248
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nametert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C#N)c1ccsc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14(4)10(7-13)9-5-6-17-8-9/h5-6,8,10H,1-4H3
InChIKeyLZKQUABKOMWOFG-UHFFFAOYSA-N
XLogP3.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Dimethylamino)-3-(thiophen-3-yl)propyl dimethylcarbamate
CID 44570102
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
tert-butyl (2R)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 53469666
tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 131228499
tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 54425337
tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
CID 59161740
Tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate
CID 59161750
(3-Amino-3-thiophen-3-yl-propyl)-carbamic acid tert-butyl ester
CID 68107087
(2-Amino-2-thiophen-3-yl-ethyl)-carbamic acid tert-butyl ester
CID 68108044
((R)-2-amino-1-thiophen-3-yl-ethyl)-carbamic acid tert-butyl ester
CID 69108448
tert-butyl N-azido-N-[(1S)-1-thiophen-3-ylethyl]carbamate
CID 69631149
tert-butyl N-[2-amino-1-(thiophen-3-yl)ethyl]carbamate
CID 77604926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate (CID 138736248) is tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C#N)c1ccsc1.
What is the InChIKey of tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate?
The InChIKey is LZKQUABKOMWOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)14(4)10(7-13)9-5-6-17-8-9/h5-6,8,10H,1-4H3.
What are the key properties of tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate?
tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate has a molecular weight of 252.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyano(thiophen-3-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 138736248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).