6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

C9H14N2S2 — CID 106475672

IUPAC6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-6(2)13-5-8-10-7(3)4-9(12)11-8/h4,6H,5H2,1-3H3,(H,10,11,12)
InChIKeyCEOISJPVCSBZGS-UHFFFAOYSA-N
MW214.36 g/mol
LogP3.09
Rot. Bonds3

About 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475672) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475672
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C9H14N2S2/c1-6(2)13-5-8-10-7(3)4-9(12)11-8/h4,6H,5H2,1-3H3,(H,10,11,12)
InChIKeyCEOISJPVCSBZGS-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-Ethylsulfanyl-6-Methyl-Pyrimidine-4-Thiol
CID 4057010
2,6-Dimethylpyrimidine-4-thiol
CID 4410552
2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione
CID 5182878
N-[(Z)-but-2-en-2-yl]-2,5-dimethylidenethiomorpholin-3-imine
CID 169827253
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475274
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
6-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475416
2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475417

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106475672) is 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CSC(C)C)[nH]1.
What is the InChIKey of 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is CEOISJPVCSBZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-6(2)13-5-8-10-7(3)4-9(12)11-8/h4,6H,5H2,1-3H3,(H,10,11,12).
What are the key properties of 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 214.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).