3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile

C11H13N5S — CID 55046681

IUPAC3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H13N5S/c1-16(5-2-4-12)7-9-14-10(13)8-3-6-17-11(8)15-9/h3,6H,2,5,7H2,1H3,(H2,13,14,15)
InChIKeyNLTJLLDDBWNDIL-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.62
Rot. Bonds4

About 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile

3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile (PubChem CID 55046681) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile
PubChem CID55046681
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H13N5S/c1-16(5-2-4-12)7-9-14-10(13)8-3-6-17-11(8)15-9/h3,6H,2,5,7H2,1H3,(H2,13,14,15)
InChIKeyNLTJLLDDBWNDIL-UHFFFAOYSA-N
XLogP1.62
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile (CID 55046681) is 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile is CN(CCC#N)Cc1nc(N)c2ccsc2n1.
What is the InChIKey of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile?
The InChIKey is NLTJLLDDBWNDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-16(5-2-4-12)7-9-14-10(13)8-3-6-17-11(8)15-9/h3,6H,2,5,7H2,1H3,(H2,13,14,15).
What are the key properties of 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile?
3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile has a molecular weight of 247.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 55046681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).