2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile

C8H5N3S2 — CID 4880846

IUPAC2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ncnc2sccc12
InChIInChI=1S/C8H5N3S2/c9-2-4-13-8-6-1-3-12-7(6)10-5-11-8/h1,3,5H,4H2
InChIKeyDZFJNHAQEONVDS-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.31
Rot. Bonds2

About 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile

2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile (PubChem CID 4880846) has the molecular formula C8H5N3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile.

Molecular Properties

Compound Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile
PubChem CID4880846
Molecular FormulaC8H5N3S2
Molecular Weight207.28 g/mol
Exact Mass206.99
IUPAC Name2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ncnc2sccc12
InChIInChI=1S/C8H5N3S2/c9-2-4-13-8-6-1-3-12-7(6)10-5-11-8/h1,3,5H,4H2
InChIKeyDZFJNHAQEONVDS-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile?
The IUPAC name of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile (CID 4880846) is 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile.
What is the SMILES notation for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile?
The canonical SMILES for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile is N#CCSc1ncnc2sccc12.
What is the InChIKey of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile?
The InChIKey is DZFJNHAQEONVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S2/c9-2-4-13-8-6-1-3-12-7(6)10-5-11-8/h1,3,5H,4H2.
What are the key properties of 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile?
2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile has a molecular weight of 207.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetonitrile is sourced from PubChem (CID 4880846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).