2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C14H22N2S2 — CID 106476944

IUPAC2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC2CCCCC2)nc1=S
InChIInChI=1S/C14H22N2S2/c1-3-12-10(2)15-13(16-14(12)17)9-18-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUNPLGIUWCYEYTC-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.58
Rot. Bonds4

About 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476944) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476944
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC2CCCCC2)nc1=S
InChIInChI=1S/C14H22N2S2/c1-3-12-10(2)15-13(16-14(12)17)9-18-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyUNPLGIUWCYEYTC-UHFFFAOYSA-N
XLogP4.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.58
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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476944) is 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSC2CCCCC2)nc1=S.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is UNPLGIUWCYEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-3-12-10(2)15-13(16-14(12)17)9-18-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 282.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).