2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C11H18N2S2 — CID 106476696

IUPAC2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S2/c1-7-8(2)12-9(13-10(7)14)6-15-11(3,4)5/h6H2,1-5H3,(H,12,13,14)
InChIKeyOQKHMNIFDXSJGS-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.79
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476696) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476696
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S2/c1-7-8(2)12-9(13-10(7)14)6-15-11(3,4)5/h6H2,1-5H3,(H,12,13,14)
InChIKeyOQKHMNIFDXSJGS-UHFFFAOYSA-N
XLogP3.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475672
2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475673
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475785
2-(butan-2-ylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475786
2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475787
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476590
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476695
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476698

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476696) is 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC(C)(C)C)nc(=S)c1C.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is OQKHMNIFDXSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-7-8(2)12-9(13-10(7)14)6-15-11(3,4)5/h6H2,1-5H3,(H,12,13,14).
What are the key properties of 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 242.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).