2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C12H18N2S2 — CID 106475675

IUPAC2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-9-7-12(15)14-11(13-9)8-16-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyREQXFWJGCLYTQG-UHFFFAOYSA-N
MW254.42 g/mol
LogP4.01
Rot. Bonds3

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

2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475675) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475675
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-9-7-12(15)14-11(13-9)8-16-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyREQXFWJGCLYTQG-UHFFFAOYSA-N
XLogP4.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475675) is 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CSC2CCCCC2)[nH]1.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is REQXFWJGCLYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-9-7-12(15)14-11(13-9)8-16-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).