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

C10H14N2S3 — CID 106476288

IUPAC2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C10H14N2S3/c1-2-7-5-9(13)12-10(11-7)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3,(H,11,12,13)
InChIKeyLECMFMXPCQWNEK-UHFFFAOYSA-N
MW258.44 g/mol
LogP3.22
Rot. Bonds2

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

2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476288) has the molecular formula C10H14N2S3 and a molecular weight of 258.44 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476288
Molecular FormulaC10H14N2S3
Molecular Weight258.44 g/mol
Exact Mass258.03
IUPAC Name2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C10H14N2S3/c1-2-7-5-9(13)12-10(11-7)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3,(H,11,12,13)
InChIKeyLECMFMXPCQWNEK-UHFFFAOYSA-N
XLogP3.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476288) is 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is LECMFMXPCQWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S3/c1-2-7-5-9(13)12-10(11-7)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3,(H,11,12,13).
What are the key properties of 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 258.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).