2-methylsulfanylpyrimidine-5-carbonitrile

C6H5N3S — CID 13114184

IUPAC2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)cn1
InChIInChI=1S/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3
InChIKeyNCVUCROTSCMJDI-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.07
Rot. Bonds1

About 2-methylsulfanylpyrimidine-5-carbonitrile

2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 13114184) has the molecular formula C6H5N3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID13114184
Molecular FormulaC6H5N3S
Molecular Weight151.19 g/mol
Exact Mass151.02
IUPAC Name2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)cn1
InChIInChI=1S/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3
InChIKeyNCVUCROTSCMJDI-UHFFFAOYSA-N
XLogP1.07
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanylpyrimidine-5-carbonitrile (CID 13114184) is 2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)cn1.
What is the InChIKey of 2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NCVUCROTSCMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3.
What are the key properties of 2-methylsulfanylpyrimidine-5-carbonitrile?
2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 151.19 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 13114184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).