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

C9H14N2S2 — CID 106477051

IUPAC5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC)nc1=S
InChIInChI=1S/C9H14N2S2/c1-4-7-6(2)10-8(5-13-3)11-9(7)12/h4-5H2,1-3H3,(H,10,11,12)
InChIKeySOSCWNSNRXOXLX-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.87
Rot. Bonds3

About 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477051) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477051
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC)nc1=S
InChIInChI=1S/C9H14N2S2/c1-4-7-6(2)10-8(5-13-3)11-9(7)12/h4-5H2,1-3H3,(H,10,11,12)
InChIKeySOSCWNSNRXOXLX-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.87
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 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106477051) is 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSC)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is SOSCWNSNRXOXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-4-7-6(2)10-8(5-13-3)11-9(7)12/h4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 214.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).