methyl N-(4-cyanothiophen-2-yl)carbamate

C7H6N2O2S — CID 174436437

IUPACmethyl N-(4-cyanothiophen-2-yl)carbamate
SMILESCOC(=O)Nc1cc(C#N)cs1
InChIInChI=1S/C7H6N2O2S/c1-11-7(10)9-6-2-5(3-8)4-12-6/h2,4H,1H3,(H,9,10)
InChIKeyBUFXXUPKMQUQDQ-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.80
Rot. Bonds1

About methyl N-(4-cyanothiophen-2-yl)carbamate

methyl N-(4-cyanothiophen-2-yl)carbamate (PubChem CID 174436437) has the molecular formula C7H6N2O2S and a molecular weight of 182.20 g/mol. Its IUPAC name is methyl N-(4-cyanothiophen-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-cyanothiophen-2-yl)carbamate
PubChem CID174436437
Molecular FormulaC7H6N2O2S
Molecular Weight182.20 g/mol
Exact Mass182.01
IUPAC Namemethyl N-(4-cyanothiophen-2-yl)carbamate
SMILESCOC(=O)Nc1cc(C#N)cs1
InChIInChI=1S/C7H6N2O2S/c1-11-7(10)9-6-2-5(3-8)4-12-6/h2,4H,1H3,(H,9,10)
InChIKeyBUFXXUPKMQUQDQ-UHFFFAOYSA-N
XLogP1.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-cyanothiophen-2-yl)carbamate?
The IUPAC name of methyl N-(4-cyanothiophen-2-yl)carbamate (CID 174436437) is methyl N-(4-cyanothiophen-2-yl)carbamate.
What is the SMILES notation for methyl N-(4-cyanothiophen-2-yl)carbamate?
The canonical SMILES for methyl N-(4-cyanothiophen-2-yl)carbamate is COC(=O)Nc1cc(C#N)cs1.
What is the InChIKey of methyl N-(4-cyanothiophen-2-yl)carbamate?
The InChIKey is BUFXXUPKMQUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S/c1-11-7(10)9-6-2-5(3-8)4-12-6/h2,4H,1H3,(H,9,10).
What are the key properties of methyl N-(4-cyanothiophen-2-yl)carbamate?
methyl N-(4-cyanothiophen-2-yl)carbamate has a molecular weight of 182.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-cyanothiophen-2-yl)carbamate is sourced from PubChem (CID 174436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).