6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

C8H12N2S2 — CID 106476273

IUPAC6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C8H12N2S2/c1-3-6-4-8(11)10-7(9-6)5-12-2/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyQGUJICOQRAWDQD-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.56
Rot. Bonds3

About 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476273) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476273
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C8H12N2S2/c1-3-6-4-8(11)10-7(9-6)5-12-2/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyQGUJICOQRAWDQD-UHFFFAOYSA-N
XLogP2.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476273) is 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CSC)[nH]1.
What is the InChIKey of 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is QGUJICOQRAWDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-3-6-4-8(11)10-7(9-6)5-12-2/h4H,3,5H2,1-2H3,(H,9,10,11).
What are the key properties of 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 200.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).