2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile

C12H9N3S2 — CID 3849968

IUPAC2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccc(C=Cc2cccs2)n1
InChIInChI=1S/C12H9N3S2/c13-6-9-17-12-14-7-5-10(15-12)3-4-11-2-1-8-16-11/h1-5,7-8H,9H2
InChIKeyPBRIJDWPUGWSPV-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile

2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 3849968) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile
PubChem CID3849968
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccc(C=Cc2cccs2)n1
InChIInChI=1S/C12H9N3S2/c13-6-9-17-12-14-7-5-10(15-12)3-4-11-2-1-8-16-11/h1-5,7-8H,9H2
InChIKeyPBRIJDWPUGWSPV-UHFFFAOYSA-N
XLogP3.32
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetonitrile
CID 58904986
4-thiophen-2-ylbut-3-enenitrile
CID 170799049
2-[(E)-2-thiophen-2-ylethenyl]pyrazine
CID 101113928
2,3,5,6-tetrakis[(E)-2-thiophen-2-ylethenyl]pyrazine
CID 19937826
2-(2-thiophen-2-ylethenyl)quinoline
CID 4107923
2-methyl-1-[4-[(E)-2-thiophen-2-ylethenyl]pyrimidin-2-yl]-2,3-dihydroindole
CID 66494093
4-[(E)-2-thiophen-2-ylethenyl]pyridine
CID 10932177
7-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinoline
CID 18149996
(E)-2-thiophen-2-ylethenol
CID 89297537
7-(2-thiophen-2-ylethenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3695557
CID 11426392
CID 11426392
2-(2-naphthalen-1-ylethenyl)thiophene
CID 71318541

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile (CID 3849968) is 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile is N#CCSc1nccc(C=Cc2cccs2)n1.
What is the InChIKey of 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is PBRIJDWPUGWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c13-6-9-17-12-14-7-5-10(15-12)3-4-11-2-1-8-16-11/h1-5,7-8H,9H2.
What are the key properties of 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile?
2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 259.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-2-ylethenyl)pyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 3849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).