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

C11H18N2S2 — CID 106476774

IUPAC5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSCC(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S2/c1-7(2)5-15-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyGRHCNGAWJBUSSF-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.65
Rot. Bonds4

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

5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476774) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476774
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSCC(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S2/c1-7(2)5-15-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyGRHCNGAWJBUSSF-UHFFFAOYSA-N
XLogP3.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476774) is 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CSCC(C)C)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is GRHCNGAWJBUSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-7(2)5-15-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 242.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).