2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione

C12H18N2S3 — CID 106476192

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C12H18N2S3/c1-4-9-5-11(15)14-12(13-9)10-6-16-7(2)8(3)17-10/h5,7-8,10H,4,6H2,1-3H3,(H,13,14,15)
InChIKeyJBXPYSVZMSWKDV-UHFFFAOYSA-N
MW286.49 g/mol
LogP4.00
Rot. Bonds2

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione

2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476192) has the molecular formula C12H18N2S3 and a molecular weight of 286.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476192
Molecular FormulaC12H18N2S3
Molecular Weight286.49 g/mol
Exact Mass286.06
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C12H18N2S3/c1-4-9-5-11(15)14-12(13-9)10-6-16-7(2)8(3)17-10/h5,7-8,10H,4,6H2,1-3H3,(H,13,14,15)
InChIKeyJBXPYSVZMSWKDV-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.00
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-(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 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476192) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is JBXPYSVZMSWKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S3/c1-4-9-5-11(15)14-12(13-9)10-6-16-7(2)8(3)17-10/h5,7-8,10H,4,6H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 286.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).