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

C13H20N2S3 — CID 106475819

IUPAC6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H20N2S3/c1-8-11(18-6-5-17-8)12-14-9(13(2,3)4)7-10(16)15-12/h7-8,11H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyJSHGHJRQEAVOJY-UHFFFAOYSA-N
MW300.52 g/mol
LogP4.35
Rot. Bonds1

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

6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475819) has the molecular formula C13H20N2S3 and a molecular weight of 300.52 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475819
Molecular FormulaC13H20N2S3
Molecular Weight300.52 g/mol
Exact Mass300.08
IUPAC Name6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H20N2S3/c1-8-11(18-6-5-17-8)12-14-9(13(2,3)4)7-10(16)15-12/h7-8,11H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyJSHGHJRQEAVOJY-UHFFFAOYSA-N
XLogP4.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.35
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
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-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106475819) is 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCCSC1c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is JSHGHJRQEAVOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S3/c1-8-11(18-6-5-17-8)12-14-9(13(2,3)4)7-10(16)15-12/h7-8,11H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of 6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 300.52 g/mol, XLogP of 4.35, 1 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-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).