2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile

C6H7N5S — CID 3167959

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(N)cc(N)n1
InChIInChI=1S/C6H7N5S/c7-1-2-12-6-10-4(8)3-5(9)11-6/h3H,2H2,(H4,8,9,10,11)
InChIKeyVSSYCHOCFKROKH-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.26
Rot. Bonds2

About 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile

2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile (PubChem CID 3167959) has the molecular formula C6H7N5S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile
PubChem CID3167959
Molecular FormulaC6H7N5S
Molecular Weight181.22 g/mol
Exact Mass181.04
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc(N)cc(N)n1
InChIInChI=1S/C6H7N5S/c7-1-2-12-6-10-4(8)3-5(9)11-6/h3H,2H2,(H4,8,9,10,11)
InChIKeyVSSYCHOCFKROKH-UHFFFAOYSA-N
XLogP0.26
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile (CID 3167959) is 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile is N#CCSc1nc(N)cc(N)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile?
The InChIKey is VSSYCHOCFKROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S/c7-1-2-12-6-10-4(8)3-5(9)11-6/h3H,2H2,(H4,8,9,10,11).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile?
2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile has a molecular weight of 181.22 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 3167959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).