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

C12H20N2S2 — CID 106477026

IUPAC5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSCC(C)C)nc1=S
InChIInChI=1S/C12H20N2S2/c1-5-10-9(4)13-11(14-12(10)15)7-16-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyISJQMJWFADSERK-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.90
Rot. Bonds5

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

5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477026) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477026
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSCC(C)C)nc1=S
InChIInChI=1S/C12H20N2S2/c1-5-10-9(4)13-11(14-12(10)15)7-16-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyISJQMJWFADSERK-UHFFFAOYSA-N
XLogP3.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.90
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-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106477026) is 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSCC(C)C)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is ISJQMJWFADSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-5-10-9(4)13-11(14-12(10)15)7-16-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 256.44 g/mol, XLogP of 3.90, 5 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-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).