2-pyrimidin-4-ylsulfanylacetonitrile

C6H5N3S — CID 63696040

IUPAC2-pyrimidin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ccncn1
InChIInChI=1S/C6H5N3S/c7-2-4-10-6-1-3-8-5-9-6/h1,3,5H,4H2
InChIKeyXGKFPPLXKSXUQA-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.09
Rot. Bonds2

About 2-pyrimidin-4-ylsulfanylacetonitrile

2-pyrimidin-4-ylsulfanylacetonitrile (PubChem CID 63696040) has the molecular formula C6H5N3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanylacetonitrile.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanylacetonitrile
PubChem CID63696040
Molecular FormulaC6H5N3S
Molecular Weight151.19 g/mol
Exact Mass151.02
IUPAC Name2-pyrimidin-4-ylsulfanylacetonitrile
SMILESN#CCSc1ccncn1
InChIInChI=1S/C6H5N3S/c7-2-4-10-6-1-3-8-5-9-6/h1,3,5H,4H2
InChIKeyXGKFPPLXKSXUQA-UHFFFAOYSA-N
XLogP1.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Methylsulfanyl)pyrimidin-2-amine
CID 238736
2-(Methylsulfanyl)pyrimidine
CID 522772
4,6-Bis(methylthio)pyrimidine
CID 238759
2-(Ethylsulfanyl)pyrimidine
CID 12764701
2-Chloro-4-(methylthio)pyrimidine
CID 16427148
2-Bromo-4-(methylsulfanyl)pyrimidine
CID 24939040
4-Pyrimidinamine, 2-(ethylthio)-
CID 565730
Pyrimidine, 2,4-bis(methylthio)-
CID 599004
Pyrimidine, 2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78584
2-Chloro-4-methanesulfonylpyrimidine
CID 19771379
4-Methylthiopyrimidine
CID 5324771
4-(Ethylsulfanyl)pyrimidine
CID 45080484

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanylacetonitrile?
The IUPAC name of 2-pyrimidin-4-ylsulfanylacetonitrile (CID 63696040) is 2-pyrimidin-4-ylsulfanylacetonitrile.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanylacetonitrile?
The canonical SMILES for 2-pyrimidin-4-ylsulfanylacetonitrile is N#CCSc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanylacetonitrile?
The InChIKey is XGKFPPLXKSXUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S/c7-2-4-10-6-1-3-8-5-9-6/h1,3,5H,4H2.
What are the key properties of 2-pyrimidin-4-ylsulfanylacetonitrile?
2-pyrimidin-4-ylsulfanylacetonitrile has a molecular weight of 151.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylsulfanylacetonitrile is sourced from PubChem (CID 63696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).