2-amino-4-tert-butylthiophene-3-carbonitrile

C9H12N2S — CID 596866

IUPAC2-amino-4-tert-butylthiophene-3-carbonitrile
SMILESCC(C)(C)c1csc(N)c1C#N
InChIInChI=1S/C9H12N2S/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3
InChIKeyHLCATPHPMNURNM-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.50
Rot. Bonds

About 2-amino-4-tert-butylthiophene-3-carbonitrile

2-amino-4-tert-butylthiophene-3-carbonitrile (PubChem CID 596866) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-amino-4-tert-butylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-tert-butylthiophene-3-carbonitrile
PubChem CID596866
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-amino-4-tert-butylthiophene-3-carbonitrile
SMILESCC(C)(C)c1csc(N)c1C#N
InChIInChI=1S/C9H12N2S/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3
InChIKeyHLCATPHPMNURNM-UHFFFAOYSA-N
XLogP2.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-tert-butylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-tert-butylthiophene-3-carbonitrile (CID 596866) is 2-amino-4-tert-butylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-tert-butylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-tert-butylthiophene-3-carbonitrile is CC(C)(C)c1csc(N)c1C#N.
What is the InChIKey of 2-amino-4-tert-butylthiophene-3-carbonitrile?
The InChIKey is HLCATPHPMNURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3.
What are the key properties of 2-amino-4-tert-butylthiophene-3-carbonitrile?
2-amino-4-tert-butylthiophene-3-carbonitrile has a molecular weight of 180.28 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-tert-butylthiophene-3-carbonitrile is sourced from PubChem (CID 596866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).