1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile

C8H9N3OS — CID 131052512

IUPAC1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile
SMILESCCSCn1cncc(C#N)c1=O
InChIInChI=1S/C8H9N3OS/c1-2-13-6-11-5-10-4-7(3-9)8(11)12/h4-5H,2,6H2,1H3
InChIKeyVULZVFRPSSHQMW-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.83
Rot. Bonds3

About 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile

1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 131052512) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID131052512
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile
SMILESCCSCn1cncc(C#N)c1=O
InChIInChI=1S/C8H9N3OS/c1-2-13-6-11-5-10-4-7(3-9)8(11)12/h4-5H,2,6H2,1H3
InChIKeyVULZVFRPSSHQMW-UHFFFAOYSA-N
XLogP0.83
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile (CID 131052512) is 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile is CCSCn1cncc(C#N)c1=O.
What is the InChIKey of 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is VULZVFRPSSHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-2-13-6-11-5-10-4-7(3-9)8(11)12/h4-5H,2,6H2,1H3.
What are the key properties of 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile?
1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 195.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 131052512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).