2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C14H22N2S3 — CID 106477847

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C14H22N2S3/c1-5-10-12(19-7-6-18-10)13-15-9(4)11(8(2)3)14(17)16-13/h8,10,12H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyHJHQTECNZGJYDX-UHFFFAOYSA-N
MW314.55 g/mol
LogP4.87
Rot. Bonds3

About 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477847) has the molecular formula C14H22N2S3 and a molecular weight of 314.55 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477847
Molecular FormulaC14H22N2S3
Molecular Weight314.55 g/mol
Exact Mass314.09
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C14H22N2S3/c1-5-10-12(19-7-6-18-10)13-15-9(4)11(8(2)3)14(17)16-13/h8,10,12H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyHJHQTECNZGJYDX-UHFFFAOYSA-N
XLogP4.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione with MolForge

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Related Compounds

6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
6-propan-2-yl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475508
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475943
6-ethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476068
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476069
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477847) is 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(C(C)C)c(C)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is HJHQTECNZGJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S3/c1-5-10-12(19-7-6-18-10)13-15-9(4)11(8(2)3)14(17)16-13/h8,10,12H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 314.55 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).