6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

C14H22N2S3 — CID 106475820

IUPAC6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H22N2S3/c1-5-9-12(19-7-6-18-9)13-15-10(14(2,3)4)8-11(17)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyUFTZMLUOKKAMHG-UHFFFAOYSA-N
MW314.55 g/mol
LogP4.74
Rot. Bonds2

About 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475820) has the molecular formula C14H22N2S3 and a molecular weight of 314.55 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475820
Molecular FormulaC14H22N2S3
Molecular Weight314.55 g/mol
Exact Mass314.09
IUPAC Name6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H22N2S3/c1-5-9-12(19-7-6-18-9)13-15-10(14(2,3)4)8-11(17)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyUFTZMLUOKKAMHG-UHFFFAOYSA-N
XLogP4.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475313

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106475820) is 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is UFTZMLUOKKAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S3/c1-5-9-12(19-7-6-18-9)13-15-10(14(2,3)4)8-11(17)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 314.55 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).