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

C13H20N2S2 — CID 106476698

IUPAC2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCCC2)nc(=S)c1C
InChIInChI=1S/C13H20N2S2/c1-9-10(2)14-12(15-13(9)16)8-17-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBPBXIMGDFSJUBY-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.32
Rot. Bonds3

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

2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476698) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476698
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCCC2)nc(=S)c1C
InChIInChI=1S/C13H20N2S2/c1-9-10(2)14-12(15-13(9)16)8-17-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBPBXIMGDFSJUBY-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.32
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-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475675
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-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476696
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
5,6-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476797
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807
2-(butan-2-ylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476808
2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476809

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476698) is 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC2CCCCC2)nc(=S)c1C.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is BPBXIMGDFSJUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-9-10(2)14-12(15-13(9)16)8-17-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).