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

C11H16N2S2 — CID 106476149

IUPAC6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C11H16N2S2/c1-2-8-7-10(14)13-11(12-8)9-5-3-4-6-15-9/h7,9H,2-6H2,1H3,(H,12,13,14)
InChIKeyXXRVGRNEDOTLAA-UHFFFAOYSA-N
MW240.40 g/mol
LogP3.66
Rot. Bonds2

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

6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476149) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476149
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C11H16N2S2/c1-2-8-7-10(14)13-11(12-8)9-5-3-4-6-15-9/h7,9H,2-6H2,1H3,(H,12,13,14)
InChIKeyXXRVGRNEDOTLAA-UHFFFAOYSA-N
XLogP3.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
6-propyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475254
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475274
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475284
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475285
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475290

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106476149) is 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CCCCS2)[nH]1.
What is the InChIKey of 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is XXRVGRNEDOTLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-2-8-7-10(14)13-11(12-8)9-5-3-4-6-15-9/h7,9H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 240.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).