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

C12H18N2S2 — CID 106476917

IUPAC5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCCCS2)nc1=S
InChIInChI=1S/C12H18N2S2/c1-3-9-8(2)13-11(14-12(9)15)10-6-4-5-7-16-10/h10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyCUYKZESVBOHNOA-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.97
Rot. Bonds2

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

5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476917) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476917
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCCCS2)nc1=S
InChIInChI=1S/C12H18N2S2/c1-3-9-8(2)13-11(14-12(9)15)10-6-4-5-7-16-10/h10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyCUYKZESVBOHNOA-UHFFFAOYSA-N
XLogP3.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.97
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-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106476917) is 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CCCCS2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is CUYKZESVBOHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-3-9-8(2)13-11(14-12(9)15)10-6-4-5-7-16-10/h10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 3.97, 2 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-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).