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

C9H14N2S2 — CID 106476809

IUPAC2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-4-13-5-8-10-7(3)6(2)9(12)11-8/h4-5H2,1-3H3,(H,10,11,12)
InChIKeyJQNUAMCCMAGUMG-UHFFFAOYSA-N
MW214.36 g/mol
LogP3.01
Rot. Bonds3

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

2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476809) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476809
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-4-13-5-8-10-7(3)6(2)9(12)11-8/h4-5H2,1-3H3,(H,10,11,12)
InChIKeyJQNUAMCCMAGUMG-UHFFFAOYSA-N
XLogP3.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 53.01
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

2,5,6-trimethyl-1H-pyrimidine-4-thione
CID 53976269
2-ethylsulfanyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 57894742
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-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475777
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
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476809) is 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCSCc1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is JQNUAMCCMAGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-4-13-5-8-10-7(3)6(2)9(12)11-8/h4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 214.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).