tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate

C12H16N2O2S — CID 70101781

IUPACtert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)csc1C#N
InChIInChI=1S/C12H16N2O2S/c1-8-9(7-17-10(8)5-13)6-14-11(15)16-12(2,3)4/h7H,6H2,1-4H3,(H,14,15)
InChIKeySDMSTDJLOCEKSQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate

tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate (PubChem CID 70101781) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate
PubChem CID70101781
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nametert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)csc1C#N
InChIInChI=1S/C12H16N2O2S/c1-8-9(7-17-10(8)5-13)6-14-11(15)16-12(2,3)4/h7H,6H2,1-4H3,(H,14,15)
InChIKeySDMSTDJLOCEKSQ-UHFFFAOYSA-N
XLogP2.95
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate (CID 70101781) is tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate is Cc1c(CNC(=O)OC(C)(C)C)csc1C#N.
What is the InChIKey of tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate?
The InChIKey is SDMSTDJLOCEKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-9(7-17-10(8)5-13)6-14-11(15)16-12(2,3)4/h7H,6H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate?
tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate has a molecular weight of 252.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-cyano-4-methylthiophen-3-yl)methyl]carbamate is sourced from PubChem (CID 70101781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).